DUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | sing | 1.53Å | 1.58Å | |
| C27 | C28 | sing | 1.51Å | 1.57Å | |
| C26 | C25 | sing | 1.53Å | 1.57Å | |
| N21 | C19 | doub | 1.30Å | 1.44Å | |
| C25 | N24 | sing | 1.48Å | 1.44Å | |
| C28 | N30 | sing | 1.36Å | 1.47Å | |
| C28 | O29 | doub | 1.21Å | 1.19Å | |
| N18 | C19 | sing | 1.37Å | 1.45Å | |
| N18 | C17 | sing | 1.47Å | 1.47Å | |
| N30 | C31 | sing | 1.48Å | 1.49Å | |
| C19 | N20 | sing | 1.37Å | 1.27Å | |
| N24 | C22 | sing | 1.36Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C22 | sing | 1.51Å | 1.54Å | |
| C31 | C32 | sing | 1.51Å | 1.57Å | |
| C14 | C15 | sing | 1.53Å | 1.58Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C22 | O23 | doub | 1.21Å | 1.20Å | |
| C32 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.48Å | 1.51Å | |
| C37 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| N12 | C10 | sing | 1.36Å | 1.47Å | |
| C36 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| O40 | C39 | doub | 1.21Å | 1.21Å | |
| C35 | C38 | sing | 1.51Å | 1.54Å | |
| O11 | C10 | doub | 1.21Å | 1.20Å | |
| C10 | C04 | sing | 1.51Å | 1.53Å | |
| C39 | C38 | sing | 1.51Å | 1.56Å | |
| C39 | N41 | sing | 1.36Å | 1.48Å | |
| C01 | C02 | sing | 1.51Å | 1.55Å | |
| C01 | N41 | sing | 1.48Å | 1.45Å | |
| C01 | C43 | sing | 1.53Å | 1.56Å | |
| C02 | O42 | doub | 1.21Å | 1.20Å | |
| C02 | N03 | sing | 1.37Å | 1.49Å | |
| N03 | C04 | sing | 1.48Å | 1.45Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C43 | C44 | sing | 1.53Å | 1.56Å | |
| C44 | C45 | sing | 1.53Å | 1.59Å | |
| C05 | C06 | sing | 1.53Å | 1.57Å | |
| C06 | C07 | sing | 1.53Å | 1.57Å | |
| C45 | C46 | sing | 1.53Å | 1.57Å | |
| C46 | N47 | sing | 1.47Å | 1.47Å | |
| C07 | C08 | sing | 1.53Å | 1.55Å | |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | 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 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | 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 | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | 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 | |
| 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 | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N09 | H2 | sing | 1.01Å | 1.00Å | |
| N09 | H1 | sing | 1.01Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N20 | H3 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N21 | H212 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N30 | H301 | sing | 0.97Å | 1.00Å | |
| N41 | H411 | sing | 0.97Å | 1.00Å | |
| N47 | H4 | sing | 1.01Å | 1.00Å | |
| N47 | H471 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C28 | 108.8° | 109.4° |
| C27 | C26 | C25 | 111.0° | 109.6° |
| C27 | C26 | H262 | 109.1° | 109.4° |
| C27 | C26 | H261 | 109.1° | 109.5° |
| C26 | C27 | H272 | 109.6° | 109.5° |
| C26 | C27 | H271 | 109.6° | 109.5° |
| C27 | C28 | N30 | 119.1° | 119.3° |
| C27 | C28 | O29 | 120.9° | 120.4° |
| C28 | C27 | H272 | 109.6° | 109.5° |
| C28 | C27 | H271 | 109.6° | 109.5° |
| C26 | C25 | N24 | 101.8° | 108.6° |
| C25 | C26 | H262 | 109.1° | 109.4° |
| C25 | C26 | H261 | 109.1° | 109.5° |
| C26 | C25 | H251 | 111.3° | 109.7° |
| C26 | C25 | H252 | 111.4° | 109.6° |
| N21 | C19 | N18 | 118.2° | 120.0° |
| N21 | C19 | N20 | 120.1° | 120.0° |
| C19 | N21 | H212 | 112.0° | 119.9° |
| C25 | N24 | C22 | 124.9° | 115.6° |
| N24 | C25 | H251 | 111.4° | 109.6° |
| N24 | C25 | H252 | 111.3° | 109.5° |
| C25 | N24 | H241 | 117.6° | 122.2° |
| N30 | C28 | O29 | 120.0° | 120.4° |
| C28 | N30 | C31 | 120.5° | 116.6° |
| C28 | N30 | H301 | 119.7° | 121.7° |
| C19 | N18 | C17 | 123.9° | 120.0° |
| N18 | C19 | N20 | 121.6° | 120.0° |
| C19 | N18 | H181 | 118.1° | 120.1° |
| N18 | C17 | C16 | 98.6° | 109.4° |
| N18 | C17 | C22 | 116.9° | 109.5° |
| N18 | C17 | H171 | 108.5° | 109.4° |
| C17 | N18 | H181 | 118.1° | 119.9° |
| N30 | C31 | C32 | 108.7° | 108.9° |
| N30 | C31 | H312 | 109.6° | 109.6° |
| N30 | C31 | H311 | 109.7° | 109.7° |
| C31 | N30 | H301 | 119.8° | 121.7° |
| C19 | N20 | H3 | 120.0° | 120.0° |
| C19 | N20 | H201 | 120.0° | 120.0° |
| N24 | C22 | C17 | 126.7° | 118.9° |
| N24 | C22 | O23 | 116.1° | 120.5° |
| C22 | N24 | H241 | 117.5° | 122.2° |
| C17 | C16 | C15 | 114.0° | 109.5° |
| C16 | C17 | C22 | 116.8° | 109.5° |
| C16 | C17 | H171 | 107.7° | 109.4° |
| C17 | C16 | H161 | 108.3° | 109.5° |
| C17 | C16 | H162 | 108.3° | 109.5° |
| C16 | C15 | C14 | 110.3° | 109.5° |
| C16 | C15 | H151 | 109.3° | 109.5° |
| C16 | C15 | H152 | 109.2° | 109.5° |
| C15 | C16 | H161 | 108.3° | 109.5° |
| C15 | C16 | H162 | 108.3° | 109.5° |
| C17 | C22 | O23 | 117.2° | 120.6° |
| C22 | C17 | H171 | 107.6° | 109.5° |
| C31 | C32 | C37 | 123.0° | 119.8° |
| C31 | C32 | C33 | 117.0° | 120.1° |
| C32 | C31 | H312 | 109.7° | 109.6° |
| C32 | C31 | H311 | 109.7° | 109.6° |
| C15 | C14 | C13 | 105.0° | 109.5° |
| C14 | C15 | H151 | 109.3° | 109.4° |
| C14 | C15 | H152 | 109.3° | 109.5° |
| C15 | C14 | H141 | 110.6° | 109.4° |
| C15 | C14 | H142 | 110.6° | 109.5° |
| C14 | C13 | N12 | 108.3° | 109.0° |
| C14 | C13 | H132 | 109.8° | 109.6° |
| C14 | C13 | H131 | 109.8° | 109.6° |
| C13 | C14 | H141 | 110.6° | 109.5° |
| C13 | C14 | H142 | 110.6° | 109.5° |
| C37 | C32 | C33 | 120.0° | 120.1° |
| C32 | C37 | C36 | 120.2° | 119.9° |
| C32 | C37 | H371 | 119.9° | 120.0° |
| C32 | C33 | C34 | 119.8° | 120.0° |
| C32 | C33 | H331 | 120.1° | 120.0° |
| C13 | N12 | C10 | 119.8° | 116.6° |
| C13 | N12 | H121 | 120.1° | 121.7° |
| N12 | C13 | H132 | 109.8° | 109.5° |
| N12 | C13 | H131 | 109.8° | 109.5° |
| C37 | C36 | C35 | 118.5° | 120.1° |
| C37 | C36 | H361 | 120.7° | 120.0° |
| C36 | C37 | H371 | 119.9° | 120.1° |
| C33 | C34 | C35 | 120.8° | 120.0° |
| C34 | C33 | H331 | 120.1° | 120.0° |
| C33 | C34 | H341 | 119.6° | 120.0° |
| N12 | C10 | O11 | 122.0° | 120.4° |
| N12 | C10 | C04 | 115.6° | 119.2° |
| C10 | N12 | H121 | 120.1° | 121.7° |
| C36 | C35 | C34 | 120.6° | 119.9° |
| C36 | C35 | C38 | 125.9° | 119.7° |
| C35 | C36 | H361 | 120.8° | 119.9° |
| C34 | C35 | C38 | 113.5° | 120.4° |
| C35 | C34 | H341 | 119.6° | 120.0° |
| O40 | C39 | C38 | 121.7° | 120.4° |
| O40 | C39 | N41 | 121.4° | 120.5° |
| C35 | C38 | C39 | 109.9° | 110.2° |
| C35 | C38 | H381 | 109.4° | 109.4° |
| C35 | C38 | H382 | 109.4° | 109.4° |
| O11 | C10 | C04 | 122.4° | 120.4° |
| C10 | C04 | N03 | 107.7° | 108.6° |
| C10 | C04 | C05 | 113.5° | 109.6° |
| C10 | C04 | H041 | 108.8° | 109.6° |
| C38 | C39 | N41 | 116.8° | 119.1° |
| C39 | C38 | H381 | 109.4° | 109.3° |
| C39 | C38 | H382 | 109.4° | 109.3° |
| C39 | N41 | C01 | 118.8° | 116.7° |
| C39 | N41 | H411 | 120.6° | 121.7° |
| C02 | C01 | N41 | 111.7° | 109.0° |
| C02 | C01 | C43 | 105.1° | 109.6° |
| C01 | C02 | O42 | 121.6° | 120.6° |
| C01 | C02 | N03 | 114.7° | 118.9° |
| C02 | C01 | H011 | 109.1° | 109.6° |
| N41 | C01 | C43 | 111.2° | 109.6° |
| N41 | C01 | H011 | 110.5° | 109.5° |
| C01 | N41 | H411 | 120.6° | 121.7° |
| C01 | C43 | C44 | 118.6° | 109.5° |
| C43 | C01 | H011 | 109.0° | 109.6° |
| C01 | C43 | H431 | 107.1° | 109.5° |
| C01 | C43 | H432 | 107.2° | 109.5° |
| O42 | C02 | N03 | 123.6° | 120.5° |
| C02 | N03 | C04 | 122.5° | 115.6° |
| C02 | N03 | H031 | 118.7° | 122.2° |
| N03 | C04 | C05 | 108.3° | 109.6° |
| N03 | C04 | H041 | 109.8° | 109.8° |
| C04 | N03 | H031 | 118.7° | 122.2° |
| C04 | C05 | C06 | 109.5° | 109.5° |
| C05 | C04 | H041 | 108.7° | 109.6° |
| C04 | C05 | H052 | 109.5° | 109.5° |
| C04 | C05 | H051 | 109.5° | 109.5° |
| C43 | C44 | C45 | 111.0° | 109.5° |
| C44 | C43 | H431 | 107.2° | 109.4° |
| C44 | C43 | H432 | 107.1° | 109.4° |
| C43 | C44 | H441 | 109.1° | 109.4° |
| C43 | C44 | H442 | 109.1° | 109.5° |
| C44 | C45 | C46 | 110.1° | 109.5° |
| C45 | C44 | H441 | 109.1° | 109.5° |
| C45 | C44 | H442 | 109.1° | 109.5° |
| C44 | C45 | H451 | 109.3° | 109.4° |
| C44 | C45 | H452 | 109.3° | 109.5° |
| C05 | C06 | C07 | 114.9° | 109.5° |
| C06 | C05 | H052 | 109.5° | 109.5° |
| C06 | C05 | H051 | 109.5° | 109.4° |
| C05 | C06 | H061 | 108.1° | 109.5° |
| C05 | C06 | H062 | 108.1° | 109.5° |
| C06 | C07 | C08 | 106.9° | 109.5° |
| C07 | C06 | H061 | 108.1° | 109.4° |
| C07 | C06 | H062 | 108.1° | 109.5° |
| C06 | C07 | H072 | 110.1° | 109.4° |
| C06 | C07 | H071 | 110.1° | 109.5° |
| C45 | C46 | N47 | 112.5° | 109.5° |
| C46 | C45 | H451 | 109.3° | 109.4° |
| C46 | C45 | H452 | 109.3° | 109.5° |
| C45 | C46 | H461 | 108.7° | 109.4° |
| C45 | C46 | H462 | 108.7° | 109.5° |
| N47 | C46 | H461 | 108.7° | 109.5° |
| N47 | C46 | H462 | 108.7° | 109.5° |
| C46 | N47 | H4 | 109.5° | 111.0° |
| C46 | N47 | H471 | 109.5° | 111.0° |
| C07 | C08 | N09 | 113.3° | 109.4° |
| C08 | C07 | H072 | 110.1° | 109.5° |
| C08 | C07 | H071 | 110.1° | 109.5° |
| C07 | C08 | H081 | 108.5° | 109.5° |
| C07 | C08 | H082 | 108.5° | 109.5° |
| N09 | C08 | H081 | 108.5° | 109.5° |
| N09 | C08 | H082 | 108.5° | 109.5° |
| C08 | N09 | H2 | 109.5° | 111.0° |
| C08 | N09 | H1 | 109.5° | 111.0° |
| H132 | C13 | H131 | 109.5° | 109.6° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.8° |
| H272 | C27 | H271 | 109.5° | 109.5° |
| H312 | C31 | H311 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.5° | 109.2° |
| H431 | C43 | H432 | 109.5° | 109.4° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H451 | C45 | H452 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H2 | N09 | H1 | 109.4° | 111.0° |
| H3 | N20 | H201 | 120.0° | 120.0° |
| H4 | N47 | H471 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C28 | H272 | 119.9° | 120.0° |
| C26 | C27 | C28 | H271 | 119.9° | 120.0° |
| C27 | C26 | C25 | H262 | 120.2° | 120.0° |
| C27 | C26 | C25 | H261 | 120.3° | 120.1° |
| C27 | C26 | C25 | N24 | 108.7° | 156.9° |
| C26 | C27 | C28 | N30 | 123.4° | 171.4° |
| C26 | C27 | C28 | O29 | 57.1° | 8.6° |
| C27 | C26 | H262 | H261 | 119.3° | 119.9° |
| C27 | C26 | C25 | H251 | 132.5° | 83.3° |
| C27 | C26 | C25 | H252 | 10.1° | 37.3° |
| C26 | C27 | H272 | H271 | 120.3° | 120.0° |
| C28 | C27 | C26 | C25 | 89.4° | 173.4° |
| C27 | C28 | N30 | O29 | 179.6° | 180.0° |
| C27 | C28 | N30 | C31 | 180.0° | 180.0° |
| C28 | C27 | C26 | H262 | 30.8° | 53.5° |
| C28 | C27 | C26 | H261 | 150.3° | 66.5° |
| C28 | C27 | H272 | H271 | 120.3° | 120.0° |
| C27 | C28 | N30 | H301 | 0.1° | 0.1° |
| C26 | C25 | N24 | H251 | 118.8° | 119.8° |
| C26 | C25 | N24 | H252 | 118.8° | 119.7° |
| C26 | C25 | N24 | C22 | 168.7° | 84.3° |
| C25 | C26 | H262 | H261 | 119.3° | 120.0° |
| C26 | C25 | H251 | H252 | 123.6° | 120.5° |
| C25 | C26 | C27 | H272 | 30.5° | 66.6° |
| C25 | C26 | C27 | H271 | 150.7° | 53.4° |
| C26 | C25 | N24 | H241 | 11.3° | 95.7° |
| N21 | C19 | N18 | N20 | 178.6° | 179.9° |
| N21 | C19 | N18 | C17 | 180.0° | 0.1° |
| N21 | C19 | N18 | H181 | 0.1° | 180.0° |
| N21 | C19 | N20 | H3 | 178.6° | 180.0° |
| N21 | C19 | N20 | H201 | 1.4° | 0.1° |
| C25 | N24 | C22 | H241 | 180.0° | 180.0° |
| C25 | N24 | C22 | C17 | 1.8° | 179.9° |
| C25 | N24 | C22 | O23 | 179.3° | 0.1° |
| N24 | C25 | C26 | H262 | 11.5° | 83.1° |
| N24 | C25 | C26 | H261 | 131.1° | 36.8° |
| N24 | C25 | H251 | H252 | 123.5° | 120.4° |
| C28 | N30 | C31 | H301 | 180.0° | 180.0° |
| C28 | N30 | C31 | C32 | 101.0° | 89.7° |
| N30 | C28 | C27 | H272 | 3.5° | 51.4° |
| N30 | C28 | C27 | H271 | 116.8° | 68.6° |
| C28 | N30 | C31 | H312 | 139.1° | 30.1° |
| C28 | N30 | C31 | H311 | 18.9° | 150.4° |
| O29 | C28 | N30 | C31 | 0.5° | 0.0° |
| O29 | C28 | C27 | H272 | 177.0° | 128.6° |
| O29 | C28 | C27 | H271 | 62.8° | 111.4° |
| O29 | C28 | N30 | H301 | 179.5° | 179.9° |
| C19 | N18 | C17 | H181 | 180.0° | 179.9° |
| C19 | N18 | C17 | C16 | 150.6° | 100.7° |
| C19 | N18 | C17 | C22 | 83.3° | 139.3° |
| C19 | N18 | C17 | H171 | 38.5° | 19.3° |
| N18 | C19 | N20 | H3 | 0.0° | 0.1° |
| N18 | C19 | N20 | H201 | 180.0° | 180.0° |
| N18 | C19 | N21 | H212 | 178.6° | 180.0° |
| C17 | N18 | C19 | N20 | 1.3° | 180.0° |
| N18 | C17 | C22 | N24 | 26.4° | 65.8° |
| N18 | C17 | C16 | C22 | 126.2° | 120.0° |
| N18 | C17 | C16 | H171 | 112.6° | 119.9° |
| N18 | C17 | C16 | C15 | 156.4° | 6.4° |
| N18 | C17 | C22 | H171 | 122.3° | 120.0° |
| N18 | C17 | C22 | O23 | 151.1° | 114.2° |
| N18 | C17 | C16 | H161 | 83.0° | 113.6° |
| N18 | C17 | C16 | H162 | 35.7° | 126.4° |
| N30 | C31 | C32 | H312 | 119.9° | 119.9° |
| N30 | C31 | C32 | H311 | 119.9° | 119.9° |
| N30 | C31 | C32 | C37 | 102.9° | 61.0° |
| N30 | C31 | C32 | C33 | 76.0° | 119.0° |
| N30 | C31 | H312 | H311 | 120.3° | 120.3° |
| N20 | C19 | N18 | H181 | 178.7° | 0.1° |
| C19 | N20 | H3 | H201 | 180.0° | 179.9° |
| N20 | C19 | N21 | H212 | 0.0° | 0.1° |
| N24 | C22 | C17 | C16 | 90.0° | 174.2° |
| N24 | C22 | C17 | O23 | 177.5° | 180.0° |
| N24 | C22 | C17 | H171 | 148.7° | 54.2° |
| C22 | N24 | C25 | H251 | 72.5° | 155.9° |
| C22 | N24 | C25 | H252 | 49.9° | 35.4° |
| C17 | C16 | C15 | H161 | 120.6° | 120.0° |
| C17 | C16 | C15 | H162 | 120.7° | 120.0° |
| C16 | C17 | C22 | H171 | 121.3° | 120.0° |
| C17 | C16 | C15 | C14 | 174.1° | 137.3° |
| C16 | C17 | C22 | O23 | 92.5° | 5.8° |
| C17 | C16 | C15 | H151 | 65.7° | 102.8° |
| C17 | C16 | C15 | H152 | 54.0° | 17.2° |
| C17 | C16 | H161 | H162 | 118.0° | 120.0° |
| C16 | C17 | N18 | H181 | 29.4° | 79.4° |
| C15 | C16 | C17 | C22 | 77.4° | 126.4° |
| C16 | C15 | C14 | H151 | 120.1° | 120.0° |
| C16 | C15 | C14 | H152 | 120.1° | 120.0° |
| C16 | C15 | C14 | C13 | 156.8° | 163.1° |
| C16 | C15 | H151 | H152 | 119.6° | 120.0° |
| C15 | C16 | C17 | H171 | 43.7° | 113.5° |
| C16 | C15 | C14 | H141 | 37.5° | 76.9° |
| C16 | C15 | C14 | H142 | 84.0° | 43.1° |
| C15 | C16 | H161 | H162 | 118.0° | 120.0° |
| C22 | C17 | C16 | H161 | 43.2° | 6.4° |
| C22 | C17 | C16 | H162 | 161.9° | 113.6° |
| C22 | C17 | N18 | H181 | 96.7° | 40.6° |
| C17 | C22 | N24 | H241 | 178.2° | 0.2° |
| C31 | C32 | C37 | C33 | 178.9° | 180.0° |
| C31 | C32 | C37 | C36 | 179.7° | 179.9° |
| C31 | C32 | C33 | C34 | 179.9° | 179.9° |
| C32 | C31 | H312 | H311 | 120.4° | 120.2° |
| C31 | C32 | C33 | H331 | 0.2° | 0.2° |
| C31 | C32 | C37 | H371 | 0.3° | 0.1° |
| C32 | C31 | N30 | H301 | 79.0° | 90.3° |
| C15 | C14 | C13 | H141 | 119.3° | 120.0° |
| C15 | C14 | C13 | H142 | 119.3° | 120.1° |
| C15 | C14 | C13 | N12 | 53.0° | 170.3° |
| C15 | C14 | C13 | H132 | 66.8° | 69.8° |
| C15 | C14 | C13 | H131 | 172.8° | 50.5° |
| C14 | C15 | H151 | H152 | 119.6° | 120.0° |
| C15 | C14 | H141 | H142 | 122.1° | 120.0° |
| C14 | C15 | C16 | H161 | 53.5° | 17.2° |
| C14 | C15 | C16 | H162 | 65.2° | 102.7° |
| C14 | C13 | N12 | H132 | 119.8° | 119.9° |
| C14 | C13 | N12 | H131 | 119.8° | 119.9° |
| C14 | C13 | N12 | C10 | 106.2° | 93.3° |
| C14 | C13 | N12 | H121 | 73.8° | 86.7° |
| C14 | C13 | H132 | H131 | 120.5° | 120.3° |
| C13 | C14 | C15 | H151 | 83.1° | 43.2° |
| C13 | C14 | C15 | H152 | 36.7° | 76.8° |
| C13 | C14 | H141 | H142 | 122.1° | 119.9° |
| O23 | C22 | C17 | H171 | 28.8° | 125.8° |
| O23 | C22 | N24 | H241 | 0.6° | 179.8° |
| C32 | C37 | C36 | H371 | 180.0° | 179.9° |
| C37 | C32 | C33 | C34 | 0.9° | 0.1° |
| C32 | C37 | C36 | C35 | 0.2° | 0.2° |
| C37 | C32 | C31 | H312 | 16.9° | 179.2° |
| C37 | C32 | C31 | H311 | 137.2° | 59.0° |
| C37 | C32 | C33 | H331 | 179.2° | 179.8° |
| C32 | C37 | C36 | H361 | 179.8° | 179.9° |
| C33 | C32 | C37 | C36 | 0.8° | 0.1° |
| C32 | C33 | C34 | H331 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 0.4° | 0.1° |
| C33 | C32 | C31 | H312 | 164.1° | 0.8° |
| C33 | C32 | C31 | H311 | 43.9° | 121.0° |
| C32 | C33 | C34 | H341 | 179.6° | 180.0° |
| C33 | C32 | C37 | H371 | 179.2° | 179.8° |
| C13 | N12 | C10 | H121 | 180.0° | 180.0° |
| C13 | N12 | C10 | O11 | 0.8° | 1.4° |
| C13 | N12 | C10 | C04 | 179.8° | 179.0° |
| N12 | C13 | H132 | H131 | 120.6° | 120.2° |
| N12 | C13 | C14 | H141 | 172.3° | 50.3° |
| N12 | C13 | C14 | H142 | 66.3° | 69.6° |
| C37 | C36 | C35 | H361 | 180.0° | 179.9° |
| C37 | C36 | C35 | C34 | 0.2° | 0.5° |
| C37 | C36 | C35 | C38 | 179.1° | 179.3° |
| C33 | C34 | C35 | C36 | 0.2° | 0.5° |
| C33 | C34 | C35 | H341 | 180.0° | 179.8° |
| C33 | C34 | C35 | C38 | 179.2° | 179.3° |
| N12 | C10 | O11 | C04 | 179.4° | 179.6° |
| N12 | C10 | C04 | N03 | 98.5° | 171.6° |
| N12 | C10 | C04 | C05 | 141.6° | 68.7° |
| C10 | N12 | C13 | H132 | 13.6° | 146.8° |
| C10 | N12 | C13 | H131 | 134.0° | 26.6° |
| N12 | C10 | C04 | H041 | 20.5° | 51.6° |
| C36 | C35 | C34 | C38 | 179.0° | 179.8° |
| C36 | C35 | C38 | C39 | 69.0° | 129.9° |
| C36 | C35 | C34 | H341 | 179.8° | 179.7° |
| C35 | C36 | C37 | H371 | 179.8° | 179.8° |
| C36 | C35 | C38 | H381 | 51.1° | 9.6° |
| C36 | C35 | C38 | H382 | 171.0° | 109.9° |
| C34 | C35 | C38 | C39 | 110.0° | 50.3° |
| C35 | C34 | C33 | H331 | 179.7° | 179.9° |
| C34 | C35 | C36 | H361 | 179.8° | 179.6° |
| C34 | C35 | C38 | H381 | 129.9° | 170.6° |
| C34 | C35 | C38 | H382 | 10.0° | 69.9° |
| O40 | C39 | C38 | C35 | 0.5° | 35.4° |
| O40 | C39 | C38 | N41 | 179.9° | 180.0° |
| O40 | C39 | N41 | C01 | 2.7° | 1.5° |
| O40 | C39 | C38 | H381 | 120.6° | 155.6° |
| O40 | C39 | C38 | H382 | 119.5° | 84.8° |
| O40 | C39 | N41 | H411 | 177.3° | 178.5° |
| C35 | C38 | C39 | H381 | 120.1° | 120.2° |
| C35 | C38 | C39 | H382 | 120.1° | 120.2° |
| C35 | C38 | C39 | N41 | 179.6° | 144.6° |
| C38 | C35 | C34 | H341 | 0.8° | 0.5° |
| C38 | C35 | C36 | H361 | 0.9° | 0.6° |
| C35 | C38 | H381 | H382 | 119.8° | 119.7° |
| O11 | C10 | C04 | N03 | 80.9° | 8.1° |
| O11 | C10 | C04 | C05 | 39.0° | 111.6° |
| O11 | C10 | N12 | H121 | 179.2° | 178.6° |
| O11 | C10 | C04 | H041 | 160.1° | 128.0° |
| C10 | C04 | N03 | C02 | 112.2° | 113.2° |
| C10 | C04 | N03 | C05 | 123.1° | 119.7° |
| C10 | C04 | N03 | H041 | 118.3° | 119.8° |
| C10 | C04 | C05 | H041 | 121.2° | 120.4° |
| C10 | C04 | C05 | C06 | 176.1° | 175.0° |
| C04 | C10 | N12 | H121 | 0.2° | 1.0° |
| C10 | C04 | C05 | H052 | 56.1° | 64.9° |
| C10 | C04 | C05 | H051 | 63.9° | 55.0° |
| C10 | C04 | N03 | H031 | 67.7° | 66.7° |
| C38 | C39 | N41 | C01 | 177.5° | 178.5° |
| C39 | C38 | H381 | H382 | 119.8° | 119.6° |
| C38 | C39 | N41 | H411 | 2.5° | 1.5° |
| C39 | N41 | C01 | C02 | 119.9° | 118.6° |
| C39 | N41 | C01 | H411 | 180.0° | 180.0° |
| C39 | N41 | C01 | C43 | 123.0° | 1.3° |
| C39 | N41 | C01 | H011 | 1.8° | 121.5° |
| N41 | C39 | C38 | H381 | 59.6° | 24.4° |
| N41 | C39 | C38 | H382 | 60.3° | 95.2° |
| C02 | C01 | N41 | C43 | 117.0° | 119.9° |
| C02 | C01 | N41 | H011 | 121.7° | 119.9° |
| C02 | C01 | C43 | H011 | 116.9° | 120.3° |
| C01 | C02 | O42 | N03 | 178.4° | 180.0° |
| C01 | C02 | N03 | C04 | 179.1° | 179.4° |
| C02 | C01 | C43 | C44 | 163.0° | 171.0° |
| C02 | C01 | C43 | H431 | 41.7° | 69.0° |
| C02 | C01 | C43 | H432 | 75.7° | 51.0° |
| C01 | C02 | N03 | H031 | 0.9° | 0.5° |
| C02 | C01 | N41 | H411 | 60.0° | 61.4° |
| N41 | C01 | C43 | H011 | 122.1° | 120.2° |
| N41 | C01 | C02 | O42 | 162.7° | 9.5° |
| N41 | C01 | C02 | N03 | 15.8° | 170.5° |
| N41 | C01 | C43 | C44 | 42.0° | 69.5° |
| N41 | C01 | C43 | H431 | 79.3° | 50.5° |
| N41 | C01 | C43 | H432 | 163.3° | 170.5° |
| C43 | C01 | C02 | O42 | 42.1° | 129.4° |
| C43 | C01 | C02 | N03 | 136.5° | 50.6° |
| C01 | C43 | C44 | H431 | 121.3° | 120.0° |
| C01 | C43 | C44 | H432 | 121.3° | 120.1° |
| C01 | C43 | C44 | C45 | 149.4° | 174.1° |
| C01 | C43 | H431 | H432 | 115.9° | 120.0° |
| C01 | C43 | C44 | H441 | 90.4° | 65.9° |
| C01 | C43 | C44 | H442 | 29.2° | 54.1° |
| C43 | C01 | N41 | H411 | 57.0° | 178.7° |
| O42 | C02 | N03 | C04 | 0.6° | 0.6° |
| O42 | C02 | C01 | H011 | 74.7° | 110.3° |
| O42 | C02 | N03 | H031 | 179.4° | 179.4° |
| C02 | N03 | C04 | H031 | 180.0° | 179.9° |
| C02 | N03 | C04 | C05 | 124.6° | 127.1° |
| N03 | C02 | C01 | H011 | 106.8° | 69.6° |
| C02 | N03 | C04 | H041 | 6.1° | 6.6° |
| N03 | C04 | C05 | H041 | 119.3° | 120.5° |
| N03 | C04 | C05 | C06 | 56.6° | 65.9° |
| N03 | C04 | C05 | H052 | 63.4° | 54.2° |
| N03 | C04 | C05 | H051 | 176.6° | 174.1° |
| C04 | C05 | C06 | H052 | 120.0° | 120.1° |
| C04 | C05 | C06 | H051 | 120.0° | 120.0° |
| C04 | C05 | C06 | C07 | 70.1° | 180.0° |
| C04 | C05 | H052 | H051 | 120.0° | 120.0° |
| C04 | C05 | C06 | H061 | 50.7° | 60.0° |
| C04 | C05 | C06 | H062 | 169.1° | 60.0° |
| C05 | C04 | N03 | H031 | 55.4° | 53.0° |
| C43 | C44 | C45 | H441 | 120.2° | 119.9° |
| C43 | C44 | C45 | H442 | 120.2° | 120.0° |
| C43 | C44 | C45 | C46 | 162.5° | 180.0° |
| C44 | C43 | C01 | H011 | 80.1° | 50.7° |
| C44 | C43 | H431 | H432 | 115.9° | 119.9° |
| C43 | C44 | H441 | H442 | 119.3° | 120.0° |
| C43 | C44 | C45 | H451 | 77.4° | 60.1° |
| C43 | C44 | C45 | H452 | 42.4° | 60.0° |
| C44 | C45 | C46 | H451 | 120.1° | 119.9° |
| C44 | C45 | C46 | H452 | 120.1° | 120.1° |
| C44 | C45 | C46 | N47 | 174.5° | 180.0° |
| C45 | C44 | C43 | H431 | 28.1° | 54.2° |
| C45 | C44 | C43 | H432 | 89.3° | 65.8° |
| C45 | C44 | H441 | H442 | 119.3° | 120.0° |
| C44 | C45 | H451 | H452 | 119.7° | 120.0° |
| C44 | C45 | C46 | H461 | 65.1° | 60.0° |
| C44 | C45 | C46 | H462 | 54.1° | 59.9° |
| C05 | C06 | C07 | H061 | 120.8° | 120.0° |
| C05 | C06 | C07 | H062 | 120.8° | 120.0° |
| C05 | C06 | C07 | C08 | 164.4° | 180.0° |
| C06 | C05 | C04 | H041 | 62.7° | 54.7° |
| C06 | C05 | H052 | H051 | 120.0° | 120.0° |
| C05 | C06 | H061 | H062 | 117.6° | 120.0° |
| C05 | C06 | C07 | H072 | 44.8° | 60.0° |
| C05 | C06 | C07 | H071 | 76.0° | 60.0° |
| C06 | C07 | C08 | H072 | 119.6° | 120.0° |
| C06 | C07 | C08 | H071 | 119.6° | 120.0° |
| C06 | C07 | C08 | N09 | 168.7° | 180.0° |
| C07 | C06 | C05 | H052 | 170.0° | 60.0° |
| C07 | C06 | C05 | H051 | 49.9° | 60.0° |
| C07 | C06 | H061 | H062 | 117.5° | 120.0° |
| C06 | C07 | H072 | H071 | 121.2° | 120.0° |
| C06 | C07 | C08 | H081 | 48.1° | 60.0° |
| C06 | C07 | C08 | H082 | 70.8° | 60.0° |
| C45 | C46 | N47 | H461 | 120.4° | 119.9° |
| C45 | C46 | N47 | H462 | 120.4° | 120.0° |
| C46 | C45 | C44 | H441 | 42.3° | 60.1° |
| C46 | C45 | C44 | H442 | 77.3° | 59.9° |
| C46 | C45 | H451 | H452 | 119.7° | 120.0° |
| C45 | C46 | H461 | H462 | 118.6° | 120.0° |
| C45 | C46 | N47 | H4 | 180.0° | 180.0° |
| C45 | C46 | N47 | H471 | 60.0° | 56.1° |
| N47 | C46 | C45 | H451 | 54.4° | 60.0° |
| N47 | C46 | C45 | H452 | 65.4° | 60.0° |
| N47 | C46 | H461 | H462 | 118.6° | 120.1° |
| C46 | N47 | H4 | H471 | 120.0° | 124.0° |
| C07 | C08 | N09 | H081 | 120.6° | 120.0° |
| C07 | C08 | N09 | H082 | 120.5° | 120.0° |
| C08 | C07 | C06 | H061 | 74.8° | 60.0° |
| C08 | C07 | C06 | H062 | 43.6° | 60.0° |
| C08 | C07 | H072 | H071 | 121.2° | 120.0° |
| C07 | C08 | H081 | H082 | 118.2° | 120.0° |
| C07 | C08 | N09 | H2 | 180.0° | 56.1° |
| C07 | C08 | N09 | H1 | 60.0° | 180.0° |
| N09 | C08 | C07 | H072 | 71.7° | 60.0° |
| N09 | C08 | C07 | H071 | 49.1° | 60.0° |
| N09 | C08 | H081 | H082 | 118.3° | 120.0° |
| C08 | N09 | H2 | H1 | 120.0° | 123.9° |
| H121 | N12 | C13 | H132 | 166.4° | 33.2° |
| H121 | N12 | C13 | H131 | 46.0° | 153.4° |
| H132 | C13 | C14 | H141 | 52.5° | 170.2° |
| H132 | C13 | C14 | H142 | 173.9° | 50.3° |
| H131 | C13 | C14 | H141 | 67.9° | 69.5° |
| H131 | C13 | C14 | H142 | 53.5° | 170.6° |
| H151 | C15 | C14 | H141 | 157.6° | 163.1° |
| H151 | C15 | C14 | H142 | 36.2° | 76.9° |
| H151 | C15 | C16 | H161 | 173.6° | 137.2° |
| H151 | C15 | C16 | H162 | 54.9° | 17.2° |
| H152 | C15 | C14 | H141 | 82.6° | 43.2° |
| H152 | C15 | C14 | H142 | 155.9° | 163.1° |
| H152 | C15 | C16 | H161 | 66.7° | 102.8° |
| H152 | C15 | C16 | H162 | 174.6° | 137.2° |
| H171 | C17 | C16 | H161 | 164.4° | 126.4° |
| H171 | C17 | C16 | H162 | 76.9° | 6.5° |
| H171 | C17 | N18 | H181 | 141.5° | 160.7° |
| H262 | C26 | C25 | H251 | 107.2° | 36.7° |
| H262 | C26 | C25 | H252 | 130.3° | 157.2° |
| H262 | C26 | C27 | H272 | 150.7° | 173.5° |
| H262 | C26 | C27 | H271 | 89.1° | 66.5° |
| H261 | C26 | C25 | H251 | 12.3° | 156.6° |
| H261 | C26 | C25 | H252 | 110.2° | 82.8° |
| H261 | C26 | C27 | H272 | 89.8° | 53.5° |
| H261 | C26 | C27 | H271 | 30.4° | 173.5° |
| H011 | C01 | C43 | H431 | 158.6° | 170.7° |
| H011 | C01 | C43 | H432 | 41.2° | 69.3° |
| H011 | C01 | N41 | H411 | 178.2° | 58.5° |
| H041 | C04 | C05 | H052 | 177.3° | 174.7° |
| H041 | C04 | C05 | H051 | 57.3° | 65.3° |
| H041 | C04 | N03 | H031 | 173.9° | 173.5° |
| H052 | C05 | C06 | H061 | 69.3° | 180.0° |
| H052 | C05 | C06 | H062 | 49.2° | 60.1° |
| H051 | C05 | C06 | H061 | 170.7° | 60.0° |
| H051 | C05 | C06 | H062 | 70.9° | 180.0° |
| H061 | C06 | C07 | H072 | 165.6° | 180.0° |
| H061 | C06 | C07 | H071 | 44.7° | 60.0° |
| H062 | C06 | C07 | H072 | 76.0° | 60.0° |
| H062 | C06 | C07 | H071 | 163.2° | 180.0° |
| H072 | C07 | C08 | H081 | 167.7° | 180.0° |
| H072 | C07 | C08 | H082 | 48.8° | 59.9° |
| H071 | C07 | C08 | H081 | 71.5° | 60.0° |
| H071 | C07 | C08 | H082 | 169.7° | 179.9° |
| H081 | C08 | N09 | H2 | 59.5° | 63.9° |
| H081 | C08 | N09 | H1 | 179.5° | 60.0° |
| H082 | C08 | N09 | H2 | 59.4° | 176.0° |
| H082 | C08 | N09 | H1 | 60.6° | 60.1° |
| H251 | C25 | N24 | H241 | 107.5° | 24.1° |
| H252 | C25 | N24 | H241 | 130.0° | 144.6° |
| H312 | C31 | N30 | H301 | 40.9° | 149.9° |
| H311 | C31 | N30 | H301 | 161.1° | 29.6° |
| H331 | C33 | C34 | H341 | 0.4° | 0.1° |
| H361 | C36 | C37 | H371 | 0.2° | 0.1° |
| H431 | C43 | C44 | H441 | 148.3° | 174.1° |
| H431 | C43 | C44 | H442 | 92.1° | 65.9° |
| H432 | C43 | C44 | H441 | 30.9° | 54.2° |
| H432 | C43 | C44 | H442 | 150.5° | 174.2° |
| H441 | C44 | C45 | H451 | 162.3° | 180.0° |
| H441 | C44 | C45 | H452 | 77.8° | 60.0° |
| H442 | C44 | C45 | H451 | 42.8° | 60.0° |
| H442 | C44 | C45 | H452 | 162.7° | 180.0° |
| H451 | C45 | C46 | H461 | 174.8° | 180.0° |
| H451 | C45 | C46 | H462 | 66.0° | 60.0° |
| H452 | C45 | C46 | H461 | 55.0° | 60.0° |
| H452 | C45 | C46 | H462 | 174.2° | NaN° |
| H461 | C46 | N47 | H4 | 59.6° | 60.0° |
| H461 | C46 | N47 | H471 | 179.6° | 176.0° |
| H462 | C46 | N47 | H4 | 59.6° | 60.0° |
| H462 | C46 | N47 | H471 | 60.4° | 64.0° |
