ZPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.40Å | 1.50Å | Aromatic |
| C11 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | N11 | doub | 1.31Å | 1.59Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.47Å | |
| N11 | N12 | sing | 1.40Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.46Å | Aromatic |
| N12 | C15 | sing | 1.46Å | 1.50Å | |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | O11 | sing | 1.45Å | 1.43Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O11 | C16 | sing | 1.35Å | 1.37Å | |
| C16 | O12 | doub | 1.21Å | 1.23Å | |
| C16 | N2 | sing | 1.35Å | 1.35Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| N2 | C21 | sing | 1.46Å | 1.46Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | C25 | sing | 1.51Å | 1.49Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | S2 | sing | 1.81Å | 1.77Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| S2 | O22 | doub | 1.42Å | 1.44Å | |
| S2 | O23 | doub | 1.42Å | 1.46Å | |
| S2 | C23 | sing | 1.81Å | 1.78Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C25 | O2 | doub | 1.21Å | 1.23Å | |
| C25 | N3 | sing | 1.35Å | 1.38Å | |
| N3 | C31 | sing | 1.46Å | 1.49Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| C31 | C33 | sing | 1.53Å | 1.57Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | C37 | sing | 1.53Å | 1.54Å | |
| C32 | O31 | sing | 1.43Å | 1.43Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.57Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C34 | C36 | sing | 1.53Å | 1.54Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H363 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C38 | C30 | sing | 1.51Å | 1.53Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C30 | O32 | doub | 1.21Å | 1.22Å | |
| C30 | N4 | sing | 1.35Å | 1.37Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å | |
| N4 | C41 | sing | 1.47Å | 1.48Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.53Å | 1.55Å | |
| C41 | C45 | sing | 1.51Å | 1.56Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| C42 | C44 | sing | 1.53Å | 1.53Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| C45 | O4 | doub | 1.21Å | 1.21Å | |
| C45 | N5 | sing | 1.35Å | 1.39Å | |
| N5 | C51 | sing | 1.46Å | 1.48Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C51 | C52 | sing | 1.53Å | 1.56Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | sing | 1.53Å | 1.53Å | |
| C52 | C54 | sing | 1.53Å | 1.53Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| C53 | H533 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.09Å | 1.10Å | |
| C54 | H542 | sing | 1.09Å | 1.10Å | |
| C54 | H543 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C13 | 110.7° | 107.9° |
| C12 | C11 | H11 | 124.6° | 126.1° |
| C11 | C12 | N11 | 102.8° | 108.2° |
| C11 | C12 | C14 | 133.6° | 125.9° |
| C13 | C11 | H11 | 124.7° | 126.0° |
| C11 | C13 | N12 | 110.0° | 107.8° |
| C11 | C13 | C17 | 122.7° | 126.1° |
| N11 | C12 | C14 | 123.6° | 125.9° |
| C12 | N11 | N12 | 106.0° | 108.2° |
| C12 | C14 | H141 | 109.5° | 109.5° |
| C12 | C14 | H142 | 109.5° | 109.5° |
| C12 | C14 | H143 | 109.5° | 109.5° |
| N11 | N12 | C13 | 110.5° | 107.9° |
| N11 | N12 | C15 | 126.7° | 126.0° |
| C13 | N12 | C15 | 122.8° | 126.1° |
| N12 | C13 | C17 | 127.3° | 126.1° |
| N12 | C15 | O11 | 114.8° | 109.5° |
| N12 | C15 | H151 | 106.5° | 109.5° |
| N12 | C15 | H152 | 107.7° | 109.5° |
| C13 | C17 | H171 | 109.4° | 109.5° |
| C13 | C17 | H172 | 109.5° | 109.4° |
| C13 | C17 | H173 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| O11 | C15 | H151 | 106.5° | 109.5° |
| O11 | C15 | H152 | 107.7° | 109.5° |
| C15 | O11 | C16 | 118.9° | 120.0° |
| H151 | C15 | H152 | 113.7° | 109.5° |
| O11 | C16 | O12 | 124.1° | 120.0° |
| O11 | C16 | N2 | 113.6° | 120.0° |
| O12 | C16 | N2 | 122.3° | 120.0° |
| C16 | N2 | C21 | 129.5° | 120.0° |
| C16 | N2 | HN2 | 115.3° | 120.0° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| C21 | N2 | HN2 | 115.3° | 120.0° |
| N2 | C21 | C22 | 108.0° | 109.4° |
| N2 | C21 | C25 | 103.4° | 109.5° |
| N2 | C21 | H21 | 114.7° | 109.5° |
| C22 | C21 | C25 | 110.7° | 109.5° |
| C22 | C21 | H21 | 107.8° | 109.5° |
| C21 | C22 | S2 | 116.3° | 109.5° |
| C21 | C22 | H221 | 105.7° | 109.5° |
| C21 | C22 | H222 | 107.3° | 109.5° |
| C25 | C21 | H21 | 112.2° | 109.5° |
| C21 | C25 | O2 | 122.2° | 120.0° |
| C21 | C25 | N3 | 114.9° | 120.0° |
| S2 | C22 | H221 | 105.7° | 109.5° |
| S2 | C22 | H222 | 107.2° | 109.5° |
| C22 | S2 | O22 | 106.9° | 109.0° |
| C22 | S2 | O23 | 109.2° | 109.0° |
| C22 | S2 | C23 | 102.5° | 99.4° |
| H221 | C22 | H222 | 115.0° | 109.5° |
| O22 | S2 | O23 | 115.1° | 119.6° |
| O22 | S2 | C23 | 110.6° | 109.0° |
| O23 | S2 | C23 | 111.6° | 109.0° |
| S2 | C23 | H231 | 109.4° | 109.4° |
| S2 | C23 | H232 | 109.5° | 109.5° |
| S2 | C23 | H233 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| O2 | C25 | N3 | 122.8° | 120.0° |
| C25 | N3 | C31 | 120.1° | 120.0° |
| C25 | N3 | HN3 | 119.9° | 120.1° |
| C31 | N3 | HN3 | 119.9° | 120.0° |
| N3 | C31 | C32 | 115.0° | 109.5° |
| N3 | C31 | C33 | 109.5° | 109.5° |
| N3 | C31 | H31 | 106.1° | 109.5° |
| C32 | C31 | C33 | 110.9° | 109.5° |
| C32 | C31 | H31 | 104.5° | 109.4° |
| C31 | C32 | C37 | 111.0° | 109.5° |
| C31 | C32 | O31 | 109.9° | 109.4° |
| C31 | C32 | H32 | 107.5° | 109.5° |
| C33 | C31 | H31 | 110.6° | 109.5° |
| C31 | C33 | C34 | 113.1° | 109.4° |
| C31 | C33 | H331 | 107.5° | 109.4° |
| C31 | C33 | H332 | 108.3° | 109.5° |
| C37 | C32 | O31 | 107.7° | 109.5° |
| C37 | C32 | H32 | 109.8° | 109.5° |
| C32 | C37 | C38 | 110.9° | 109.5° |
| C32 | C37 | H371 | 108.7° | 109.5° |
| C32 | C37 | H372 | 109.0° | 109.5° |
| O31 | C32 | H32 | 111.0° | 109.5° |
| C32 | O31 | HO31 | 109.5° | 106.8° |
| C34 | C33 | H331 | 107.5° | 109.5° |
| C34 | C33 | H332 | 108.3° | 109.5° |
| C33 | C34 | C35 | 112.5° | 109.4° |
| C33 | C34 | C36 | 109.4° | 109.4° |
| C33 | C34 | H34 | 107.2° | 109.5° |
| H331 | C33 | H332 | 112.3° | 109.5° |
| C35 | C34 | C36 | 108.6° | 109.5° |
| C35 | C34 | H34 | 108.0° | 109.5° |
| C34 | C35 | H351 | 109.5° | 109.4° |
| C34 | C35 | H352 | 109.4° | 109.4° |
| C34 | C35 | H353 | 109.5° | 109.5° |
| C36 | C34 | H34 | 111.2° | 109.5° |
| C34 | C36 | H361 | 109.4° | 109.5° |
| C34 | C36 | H362 | 109.4° | 109.4° |
| C34 | C36 | H363 | 109.5° | 109.4° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.5° | 109.5° |
| H352 | C35 | H353 | 109.4° | 109.5° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H361 | C36 | H363 | 109.5° | 109.5° |
| H362 | C36 | H363 | 109.5° | 109.5° |
| C38 | C37 | H371 | 108.7° | 109.4° |
| C38 | C37 | H372 | 109.0° | 109.4° |
| C37 | C38 | C39 | 109.4° | 109.5° |
| C37 | C38 | C30 | 110.9° | 109.5° |
| C37 | C38 | H38 | 108.2° | 109.5° |
| H371 | C37 | H372 | 110.6° | 109.5° |
| C39 | C38 | C30 | 108.2° | 109.5° |
| C39 | C38 | H38 | 110.8° | 109.5° |
| C38 | C39 | H391 | 109.4° | 109.5° |
| C38 | C39 | H392 | 109.5° | 109.5° |
| C38 | C39 | H393 | 109.5° | 109.5° |
| C30 | C38 | H38 | 109.4° | 109.4° |
| C38 | C30 | O32 | 122.5° | 120.0° |
| C38 | C30 | N4 | 115.1° | 120.0° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H391 | C39 | H393 | 109.5° | 109.5° |
| H392 | C39 | H393 | 109.4° | 109.4° |
| O32 | C30 | N4 | 122.4° | 120.0° |
| C30 | N4 | C41 | 120.3° | 119.9° |
| C30 | N4 | HN4 | 119.8° | 120.0° |
| C41 | N4 | HN4 | 119.8° | 120.1° |
| N4 | C41 | C42 | 112.2° | 109.5° |
| N4 | C41 | C45 | 106.6° | 109.4° |
| N4 | C41 | H41 | 111.2° | 109.5° |
| C42 | C41 | C45 | 113.6° | 109.5° |
| C42 | C41 | H41 | 103.7° | 109.5° |
| C41 | C42 | C43 | 111.1° | 109.5° |
| C41 | C42 | C44 | 111.0° | 109.5° |
| C41 | C42 | H42 | 107.2° | 109.5° |
| C45 | C41 | H41 | 109.6° | 109.4° |
| C41 | C45 | O4 | 121.0° | 120.0° |
| C41 | C45 | N5 | 115.3° | 120.0° |
| C43 | C42 | C44 | 109.2° | 109.4° |
| C43 | C42 | H42 | 109.1° | 109.4° |
| C42 | C43 | H431 | 109.4° | 109.5° |
| C42 | C43 | H432 | 109.5° | 109.5° |
| C42 | C43 | H433 | 109.5° | 109.5° |
| C44 | C42 | H42 | 109.2° | 109.4° |
| C42 | C44 | H441 | 109.5° | 109.5° |
| C42 | C44 | H442 | 109.5° | 109.5° |
| C42 | C44 | H443 | 109.5° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H431 | C43 | H433 | 109.5° | 109.5° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.4° |
| H441 | C44 | H443 | 109.4° | 109.5° |
| H442 | C44 | H443 | 109.5° | 109.5° |
| O4 | C45 | N5 | 123.7° | 120.0° |
| C45 | N5 | C51 | 122.4° | 120.0° |
| C45 | N5 | HN5 | 118.8° | 120.0° |
| C51 | N5 | HN5 | 118.8° | 120.0° |
| N5 | C51 | C52 | 112.4° | 109.5° |
| N5 | C51 | H511 | 107.9° | 109.4° |
| N5 | C51 | H512 | 108.5° | 109.5° |
| C52 | C51 | H511 | 107.8° | 109.4° |
| C52 | C51 | H512 | 108.5° | 109.5° |
| C51 | C52 | C53 | 111.2° | 109.5° |
| C51 | C52 | C54 | 110.4° | 109.5° |
| C51 | C52 | H52 | 107.3° | 109.4° |
| H511 | C51 | H512 | 111.8° | 109.4° |
| C53 | C52 | C54 | 108.6° | 109.5° |
| C53 | C52 | H52 | 109.2° | 109.4° |
| C52 | C53 | H531 | 109.4° | 109.5° |
| C52 | C53 | H532 | 109.5° | 109.5° |
| C52 | C53 | H533 | 109.5° | 109.4° |
| C54 | C52 | H52 | 110.0° | 109.5° |
| C52 | C54 | H541 | 109.5° | 109.4° |
| C52 | C54 | H542 | 109.4° | 109.5° |
| C52 | C54 | H543 | 109.5° | 109.5° |
| H531 | C53 | H532 | 109.5° | 109.5° |
| H531 | C53 | H533 | 109.5° | 109.5° |
| H532 | C53 | H533 | 109.4° | 109.5° |
| H541 | C54 | H542 | 109.5° | 109.5° |
| H541 | C54 | H543 | 109.5° | 109.4° |
| H542 | C54 | H543 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C13 | H11 | 180.0° | 179.8° |
| C11 | C12 | N11 | C14 | 179.8° | 180.0° |
| C11 | C12 | N11 | N12 | 0.0° | 0.0° |
| C12 | C11 | C13 | N12 | 0.2° | 0.4° |
| C12 | C11 | C13 | C17 | 179.7° | 180.0° |
| C11 | C12 | C14 | H141 | 91.3° | 90.0° |
| C11 | C12 | C14 | H142 | 148.7° | 30.0° |
| C11 | C12 | C14 | H143 | 28.7° | 150.0° |
| C13 | C11 | C12 | N11 | 0.1° | 0.2° |
| C13 | C11 | C12 | C14 | 179.7° | 179.8° |
| C11 | C13 | N12 | N11 | 0.1° | 0.4° |
| C11 | C13 | N12 | C17 | 179.9° | 179.6° |
| C11 | C13 | N12 | C15 | 179.9° | 179.9° |
| C11 | C13 | C17 | H171 | 51.2° | 89.9° |
| C11 | C13 | C17 | H172 | 68.8° | 150.0° |
| C11 | C13 | C17 | H173 | 171.2° | 30.1° |
| H11 | C11 | C12 | N11 | 179.9° | 180.0° |
| H11 | C11 | C12 | C14 | 0.3° | 0.1° |
| H11 | C11 | C13 | N12 | 179.8° | 179.8° |
| H11 | C11 | C13 | C17 | 0.3° | 0.2° |
| C12 | N11 | N12 | C13 | 0.0° | 0.2° |
| C12 | N11 | N12 | C15 | 179.8° | 180.0° |
| N11 | C12 | C14 | H141 | 88.9° | 90.0° |
| N11 | C12 | C14 | H142 | 31.1° | 150.0° |
| N11 | C12 | C14 | H143 | 151.1° | 30.0° |
| C14 | C12 | N11 | N12 | 179.8° | 180.0° |
| C12 | C14 | H141 | H142 | 120.0° | 120.0° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.0° |
| N11 | N12 | C13 | C15 | 179.8° | 179.7° |
| N11 | N12 | C13 | C17 | 179.7° | 180.0° |
| N11 | N12 | C15 | O11 | 115.4° | 90.0° |
| N11 | N12 | C15 | H151 | 127.0° | 30.0° |
| N11 | N12 | C15 | H152 | 4.6° | 150.0° |
| C13 | N12 | C15 | O11 | 64.9° | 90.3° |
| C13 | N12 | C15 | H151 | 52.7° | 149.7° |
| C13 | N12 | C15 | H152 | 175.1° | 29.7° |
| N12 | C13 | C17 | H171 | 128.9° | 90.5° |
| N12 | C13 | C17 | H172 | 111.1° | 29.5° |
| N12 | C13 | C17 | H173 | 8.9° | 149.4° |
| C15 | N12 | C13 | C17 | 0.0° | 0.2° |
| N12 | C15 | O11 | H151 | 117.6° | 120.0° |
| N12 | C15 | O11 | H152 | 120.0° | 120.0° |
| N12 | C15 | H151 | H152 | 118.5° | 120.0° |
| N12 | C15 | O11 | C16 | 66.5° | 180.0° |
| C13 | C17 | H171 | H172 | 120.0° | 120.0° |
| C13 | C17 | H171 | H173 | 120.0° | 120.0° |
| C13 | C17 | H172 | H173 | 120.1° | 119.9° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| O11 | C15 | H151 | H152 | 118.5° | 120.1° |
| C15 | O11 | C16 | O12 | 9.7° | 0.1° |
| C15 | O11 | C16 | N2 | 170.4° | 180.0° |
| H151 | C15 | O11 | C16 | 175.9° | 60.1° |
| H152 | C15 | O11 | C16 | 53.5° | 60.0° |
| O11 | C16 | O12 | N2 | 179.9° | 179.9° |
| O11 | C16 | N2 | C21 | 179.5° | 180.0° |
| O11 | C16 | N2 | HN2 | 0.5° | 0.1° |
| O12 | C16 | N2 | C21 | 0.6° | 0.1° |
| O12 | C16 | N2 | HN2 | 179.4° | 180.0° |
| C16 | N2 | C21 | HN2 | 180.0° | 179.9° |
| C16 | N2 | C21 | C22 | 103.1° | 85.1° |
| C16 | N2 | C21 | C25 | 139.6° | 155.0° |
| C16 | N2 | C21 | H21 | 17.2° | 34.9° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| N2 | C21 | C22 | C25 | 112.5° | 120.0° |
| N2 | C21 | C22 | H21 | 124.5° | 120.0° |
| N2 | C21 | C25 | H21 | 124.1° | 120.0° |
| N2 | C21 | C22 | S2 | 88.6° | 60.0° |
| N2 | C21 | C22 | H221 | 154.5° | 60.0° |
| N2 | C21 | C22 | H222 | 31.4° | 180.0° |
| N2 | C21 | C25 | O2 | 114.4° | 0.1° |
| N2 | C21 | C25 | N3 | 64.8° | 180.0° |
| HN2 | N2 | C21 | C22 | 76.9° | 95.0° |
| HN2 | N2 | C21 | C25 | 40.5° | 24.9° |
| HN2 | N2 | C21 | H21 | 162.9° | 145.0° |
| C22 | C21 | C25 | H21 | 120.5° | 120.0° |
| C21 | C22 | S2 | H221 | 116.9° | 120.0° |
| C21 | C22 | S2 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 118.1° | 120.0° |
| C21 | C22 | S2 | O22 | 158.6° | 66.0° |
| C21 | C22 | S2 | O23 | 33.4° | 66.1° |
| C21 | C22 | S2 | C23 | 85.1° | 180.0° |
| C22 | C21 | C25 | O2 | 0.9° | 120.0° |
| C22 | C21 | C25 | N3 | 179.8° | 60.0° |
| C25 | C21 | C22 | S2 | 158.9° | 180.0° |
| C25 | C21 | C22 | H221 | 42.1° | 60.0° |
| C25 | C21 | C22 | H222 | 81.1° | 60.0° |
| C21 | C25 | O2 | N3 | 179.1° | 179.9° |
| C21 | C25 | N3 | C31 | 178.7° | 180.0° |
| C21 | C25 | N3 | HN3 | 1.3° | 0.1° |
| H21 | C21 | C22 | S2 | 35.9° | 60.0° |
| H21 | C21 | C22 | H221 | 81.0° | 180.0° |
| H21 | C21 | C22 | H222 | 155.9° | 60.0° |
| H21 | C21 | C25 | O2 | 121.5° | 120.0° |
| H21 | C21 | C25 | N3 | 59.3° | 60.0° |
| S2 | C22 | H221 | H222 | 118.1° | 120.0° |
| C22 | S2 | O22 | O23 | 121.5° | 126.2° |
| C22 | S2 | O22 | C23 | 110.8° | 107.5° |
| C22 | S2 | O23 | C23 | 112.6° | 107.5° |
| C22 | S2 | C23 | H231 | 12.8° | 60.0° |
| C22 | S2 | C23 | H232 | 132.7° | 180.0° |
| C22 | S2 | C23 | H233 | 107.2° | 60.0° |
| H221 | C22 | S2 | O22 | 41.7° | 53.9° |
| H221 | C22 | S2 | O23 | 83.4° | 173.9° |
| H221 | C22 | S2 | C23 | 158.1° | 60.0° |
| H222 | C22 | S2 | O22 | 81.4° | 173.9° |
| H222 | C22 | S2 | O23 | 153.5° | 53.9° |
| H222 | C22 | S2 | C23 | 35.0° | 60.0° |
| O22 | S2 | O23 | C23 | 127.2° | 126.2° |
| O22 | S2 | C23 | H231 | 126.4° | 174.0° |
| O22 | S2 | C23 | H232 | 113.6° | 66.1° |
| O22 | S2 | C23 | H233 | 6.4° | 54.0° |
| O23 | S2 | C23 | H231 | 104.0° | 53.9° |
| O23 | S2 | C23 | H232 | 16.0° | 66.0° |
| O23 | S2 | C23 | H233 | 136.0° | 173.9° |
| S2 | C23 | H231 | H232 | 120.0° | 120.0° |
| S2 | C23 | H231 | H233 | 120.0° | 120.0° |
| S2 | C23 | H232 | H233 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.1° |
| O2 | C25 | N3 | C31 | 0.5° | 0.1° |
| O2 | C25 | N3 | HN3 | 179.5° | 180.0° |
| C25 | N3 | C31 | HN3 | 180.0° | 179.9° |
| C25 | N3 | C31 | C32 | 103.2° | 154.9° |
| C25 | N3 | C31 | C33 | 131.1° | 85.0° |
| C25 | N3 | C31 | H31 | 11.8° | 35.0° |
| N3 | C31 | C32 | C33 | 124.9° | 120.0° |
| N3 | C31 | C32 | H31 | 115.9° | 120.0° |
| N3 | C31 | C33 | H31 | 116.6° | 120.0° |
| N3 | C31 | C32 | C37 | 53.0° | 60.0° |
| N3 | C31 | C32 | O31 | 66.0° | 60.0° |
| N3 | C31 | C32 | H32 | 173.1° | 180.0° |
| N3 | C31 | C33 | C34 | 62.6° | 65.0° |
| N3 | C31 | C33 | H331 | 179.0° | 55.0° |
| N3 | C31 | C33 | H332 | 57.4° | 175.0° |
| HN3 | N3 | C31 | C32 | 76.8° | 25.0° |
| HN3 | N3 | C31 | C33 | 48.9° | 95.1° |
| HN3 | N3 | C31 | H31 | 168.2° | 145.0° |
| C32 | C31 | C33 | H31 | 115.5° | 120.0° |
| C31 | C32 | C37 | O31 | 120.3° | 120.0° |
| C31 | C32 | C37 | H32 | 118.8° | 120.0° |
| C31 | C32 | O31 | H32 | 118.8° | 120.0° |
| C32 | C31 | C33 | C34 | 169.4° | 175.0° |
| C32 | C31 | C33 | H331 | 51.0° | 65.0° |
| C32 | C31 | C33 | H332 | 70.6° | 55.0° |
| C31 | C32 | C37 | C38 | 148.9° | 176.2° |
| C31 | C32 | C37 | H371 | 29.5° | 56.3° |
| C31 | C32 | C37 | H372 | 91.1° | 63.8° |
| C31 | C32 | O31 | HO31 | 41.3° | 60.0° |
| C33 | C31 | C32 | C37 | 177.9° | 180.0° |
| C33 | C31 | C32 | O31 | 58.9° | 60.0° |
| C33 | C31 | C32 | H32 | 61.9° | 59.9° |
| C31 | C33 | C34 | H331 | 118.4° | 119.9° |
| C31 | C33 | C34 | H332 | 120.0° | 120.0° |
| C31 | C33 | H331 | H332 | 119.0° | 120.0° |
| C31 | C33 | C34 | C35 | 62.0° | 175.0° |
| C31 | C33 | C34 | C36 | 177.3° | 65.0° |
| C31 | C33 | C34 | H34 | 56.6° | 55.0° |
| H31 | C31 | C32 | C37 | 62.9° | 60.0° |
| H31 | C31 | C32 | O31 | 178.1° | 180.0° |
| H31 | C31 | C32 | H32 | 57.3° | 60.0° |
| H31 | C31 | C33 | C34 | 53.9° | 55.0° |
| H31 | C31 | C33 | H331 | 64.5° | 175.0° |
| H31 | C31 | C33 | H332 | 173.9° | 65.0° |
| C37 | C32 | O31 | H32 | 120.2° | 120.0° |
| C32 | C37 | C38 | H371 | 119.4° | 120.0° |
| C32 | C37 | C38 | H372 | 120.0° | 120.1° |
| C32 | C37 | H371 | H372 | 119.6° | 120.1° |
| C32 | C37 | C38 | C39 | 157.9° | 173.8° |
| C32 | C37 | C38 | C30 | 82.9° | 66.2° |
| C32 | C37 | C38 | H38 | 37.1° | 53.8° |
| C37 | C32 | O31 | HO31 | 79.7° | 60.0° |
| O31 | C32 | C37 | C38 | 90.8° | 63.8° |
| O31 | C32 | C37 | H371 | 149.8° | 176.2° |
| O31 | C32 | C37 | H372 | 29.2° | 56.2° |
| H32 | C32 | C37 | C38 | 30.1° | 56.2° |
| H32 | C32 | C37 | H371 | 89.3° | 63.8° |
| H32 | C32 | C37 | H372 | 150.1° | 176.2° |
| H32 | C32 | O31 | HO31 | 160.1° | 180.0° |
| C34 | C33 | H331 | H332 | 119.0° | 120.1° |
| C33 | C34 | C35 | C36 | 121.2° | 120.0° |
| C33 | C34 | C35 | H34 | 118.1° | 120.0° |
| C33 | C34 | C36 | H34 | 118.2° | 120.0° |
| C33 | C34 | C35 | H351 | 169.0° | 60.0° |
| C33 | C34 | C35 | H352 | 71.0° | 180.0° |
| C33 | C34 | C35 | H353 | 48.9° | 60.0° |
| C33 | C34 | C36 | H361 | 44.4° | 60.0° |
| C33 | C34 | C36 | H362 | 75.6° | 179.9° |
| C33 | C34 | C36 | H363 | 164.4° | 60.0° |
| H331 | C33 | C34 | C35 | 56.5° | 55.0° |
| H331 | C33 | C34 | C36 | 64.3° | 175.0° |
| H331 | C33 | C34 | H34 | 175.0° | 64.9° |
| H332 | C33 | C34 | C35 | 178.0° | 65.0° |
| H332 | C33 | C34 | C36 | 57.3° | 55.0° |
| H332 | C33 | C34 | H34 | 63.4° | 175.0° |
| C35 | C34 | C36 | H34 | 118.7° | 120.0° |
| C34 | C35 | H351 | H352 | 120.0° | 119.9° |
| C34 | C35 | H351 | H353 | 120.0° | 120.0° |
| C34 | C35 | H352 | H353 | 120.0° | 120.0° |
| C35 | C34 | C36 | H361 | 78.7° | 180.0° |
| C35 | C34 | C36 | H362 | 161.3° | 60.0° |
| C35 | C34 | C36 | H363 | 41.3° | 59.9° |
| C36 | C34 | C35 | H351 | 47.7° | 60.0° |
| C36 | C34 | C35 | H352 | 167.8° | 60.0° |
| C36 | C34 | C35 | H353 | 72.3° | 180.0° |
| C34 | C36 | H361 | H362 | 120.0° | 120.0° |
| C34 | C36 | H361 | H363 | 120.0° | 120.0° |
| C34 | C36 | H362 | H363 | 120.0° | 119.9° |
| H34 | C34 | C35 | H351 | 73.0° | 180.0° |
| H34 | C34 | C35 | H352 | 47.1° | 60.0° |
| H34 | C34 | C35 | H353 | 167.0° | 60.0° |
| H34 | C34 | C36 | H361 | 162.6° | 60.0° |
| H34 | C34 | C36 | H362 | 42.6° | 60.0° |
| H34 | C34 | C36 | H363 | 77.4° | 180.0° |
| H351 | C35 | H352 | H353 | 120.0° | 120.0° |
| H361 | C36 | H362 | H363 | 120.0° | 120.1° |
| C38 | C37 | H371 | H372 | 119.6° | 119.9° |
| C37 | C38 | C39 | C30 | 120.9° | 120.0° |
| C37 | C38 | C39 | H38 | 119.2° | 120.0° |
| C37 | C38 | C30 | H38 | 119.2° | 120.0° |
| C37 | C38 | C39 | H391 | 122.7° | 177.1° |
| C37 | C38 | C39 | H392 | 2.7° | 62.8° |
| C37 | C38 | C39 | H393 | 117.3° | 57.1° |
| C37 | C38 | C30 | O32 | 38.6° | 0.0° |
| C37 | C38 | C30 | N4 | 142.3° | 180.0° |
| H371 | C37 | C38 | C39 | 82.7° | 66.2° |
| H371 | C37 | C38 | C30 | 36.5° | 53.8° |
| H371 | C37 | C38 | H38 | 156.5° | 173.8° |
| H372 | C37 | C38 | C39 | 37.9° | 53.8° |
| H372 | C37 | C38 | C30 | 157.1° | 173.8° |
| H372 | C37 | C38 | H38 | 82.9° | 66.3° |
| C39 | C38 | C30 | H38 | 120.8° | 120.0° |
| C38 | C39 | H391 | H392 | 120.0° | 120.0° |
| C38 | C39 | H391 | H393 | 120.0° | 120.0° |
| C38 | C39 | H392 | H393 | 120.0° | 120.0° |
| C39 | C38 | C30 | O32 | 81.4° | 120.0° |
| C39 | C38 | C30 | N4 | 97.7° | 60.0° |
| C30 | C38 | C39 | H391 | 1.8° | 57.1° |
| C30 | C38 | C39 | H392 | 118.2° | 177.2° |
| C30 | C38 | C39 | H393 | 121.8° | 62.9° |
| C38 | C30 | O32 | N4 | 179.0° | 179.9° |
| C38 | C30 | N4 | C41 | 178.8° | 180.0° |
| C38 | C30 | N4 | HN4 | 1.3° | 0.0° |
| H38 | C38 | C39 | H391 | 118.1° | 62.8° |
| H38 | C38 | C39 | H392 | 121.9° | 57.2° |
| H38 | C38 | C39 | H393 | 1.9° | 177.2° |
| H38 | C38 | C30 | O32 | 157.8° | 120.0° |
| H38 | C38 | C30 | N4 | 23.1° | 60.0° |
| H391 | C39 | H392 | H393 | 120.0° | 120.0° |
| O32 | C30 | N4 | C41 | 0.3° | 0.1° |
| O32 | C30 | N4 | HN4 | 179.6° | 179.9° |
| C30 | N4 | C41 | HN4 | 180.0° | 180.0° |
| C30 | N4 | C41 | C42 | 162.9° | 85.0° |
| C30 | N4 | C41 | C45 | 72.1° | 155.0° |
| C30 | N4 | C41 | H41 | 47.2° | 35.1° |
| N4 | C41 | C42 | C45 | 121.0° | 120.0° |
| N4 | C41 | C42 | H41 | 120.1° | 120.1° |
| N4 | C41 | C45 | H41 | 120.4° | 120.0° |
| N4 | C41 | C42 | C43 | 171.0° | 176.5° |
| N4 | C41 | C42 | C44 | 67.3° | 63.5° |
| N4 | C41 | C42 | H42 | 51.9° | 56.5° |
| N4 | C41 | C45 | O4 | 32.2° | 26.2° |
| N4 | C41 | C45 | N5 | 147.9° | 153.7° |
| HN4 | N4 | C41 | C42 | 17.1° | 95.0° |
| HN4 | N4 | C41 | C45 | 107.9° | 25.0° |
| HN4 | N4 | C41 | H41 | 132.7° | 144.9° |
| C42 | C41 | C45 | H41 | 115.5° | 120.0° |
| C41 | C42 | C43 | C44 | 122.7° | 120.0° |
| C41 | C42 | C43 | H42 | 118.0° | 120.0° |
| C41 | C42 | C44 | H42 | 118.0° | 120.0° |
| C41 | C42 | C43 | H431 | 62.7° | 54.4° |
| C41 | C42 | C43 | H432 | 57.3° | 174.4° |
| C41 | C42 | C43 | H433 | 177.3° | 65.6° |
| C41 | C42 | C44 | H441 | 90.8° | 60.0° |
| C41 | C42 | C44 | H442 | 29.3° | 179.9° |
| C41 | C42 | C44 | H443 | 149.2° | 60.0° |
| C42 | C41 | C45 | O4 | 91.9° | 93.8° |
| C42 | C41 | C45 | N5 | 88.1° | 86.3° |
| C45 | C41 | C42 | C43 | 67.9° | 56.5° |
| C45 | C41 | C42 | C44 | 53.7° | 176.5° |
| C45 | C41 | C42 | H42 | 172.9° | 63.5° |
| C41 | C45 | O4 | N5 | 179.9° | 179.9° |
| C41 | C45 | N5 | C51 | 179.5° | 175.1° |
| C41 | C45 | N5 | HN5 | 0.5° | 4.9° |
| H41 | C41 | C42 | C43 | 51.0° | 63.5° |
| H41 | C41 | C42 | C44 | 172.7° | 56.5° |
| H41 | C41 | C42 | H42 | 68.1° | 176.5° |
| H41 | C41 | C45 | O4 | 152.6° | 146.2° |
| H41 | C41 | C45 | N5 | 27.5° | 33.7° |
| C43 | C42 | C44 | H42 | 119.2° | 119.9° |
| C42 | C43 | H431 | H432 | 120.0° | 120.0° |
| C42 | C43 | H431 | H433 | 120.0° | 120.0° |
| C42 | C43 | H432 | H433 | 120.0° | 120.0° |
| C43 | C42 | C44 | H441 | 32.0° | 180.0° |
| C43 | C42 | C44 | H442 | 152.0° | 60.0° |
| C43 | C42 | C44 | H443 | 88.0° | 60.0° |
| C44 | C42 | C43 | H431 | 174.6° | 65.6° |
| C44 | C42 | C43 | H432 | 65.4° | 54.4° |
| C44 | C42 | C43 | H433 | 54.6° | 174.4° |
| C42 | C44 | H441 | H442 | 120.0° | 120.0° |
| C42 | C44 | H441 | H443 | 120.0° | 120.0° |
| C42 | C44 | H442 | H443 | 120.0° | 120.1° |
| H42 | C42 | C43 | H431 | 55.3° | 174.4° |
| H42 | C42 | C43 | H432 | 175.3° | 65.5° |
| H42 | C42 | C43 | H433 | 64.7° | 54.4° |
| H42 | C42 | C44 | H441 | 151.2° | 60.0° |
| H42 | C42 | C44 | H442 | 88.8° | 59.9° |
| H42 | C42 | C44 | H443 | 31.2° | 180.0° |
| H431 | C43 | H432 | H433 | 120.0° | 120.0° |
| H441 | C44 | H442 | H443 | 120.0° | 120.0° |
| O4 | C45 | N5 | C51 | 0.4° | 5.0° |
| O4 | C45 | N5 | HN5 | 179.6° | 175.1° |
| C45 | N5 | C51 | HN5 | 180.0° | 180.0° |
| C45 | N5 | C51 | C52 | 109.5° | 180.0° |
| C45 | N5 | C51 | H511 | 9.2° | 60.0° |
| C45 | N5 | C51 | H512 | 130.5° | 59.9° |
| N5 | C51 | C52 | H511 | 118.8° | 119.9° |
| N5 | C51 | C52 | H512 | 120.0° | 120.1° |
| N5 | C51 | H511 | H512 | 119.2° | 120.0° |
| N5 | C51 | C52 | C53 | 65.8° | 175.0° |
| N5 | C51 | C52 | C54 | 54.9° | 64.9° |
| N5 | C51 | C52 | H52 | 174.8° | 55.1° |
| HN5 | N5 | C51 | C52 | 70.5° | 0.0° |
| HN5 | N5 | C51 | H511 | 170.7° | 120.0° |
| HN5 | N5 | C51 | H512 | 49.5° | 120.0° |
| C52 | C51 | H511 | H512 | 119.2° | 120.0° |
| C51 | C52 | C53 | C54 | 121.7° | 120.0° |
| C51 | C52 | C53 | H52 | 118.3° | 119.9° |
| C51 | C52 | C54 | H52 | 118.3° | 120.0° |
| C51 | C52 | C53 | H531 | 77.1° | 180.0° |
| C51 | C52 | C53 | H532 | 42.9° | 60.0° |
| C51 | C52 | C53 | H533 | 162.9° | 60.1° |
| C51 | C52 | C54 | H541 | 35.6° | 60.1° |
| C51 | C52 | C54 | H542 | 84.4° | 60.0° |
| C51 | C52 | C54 | H543 | 155.6° | 180.0° |
| H511 | C51 | C52 | C53 | 53.0° | 65.0° |
| H511 | C51 | C52 | C54 | 173.6° | 55.0° |
| H511 | C51 | C52 | H52 | 66.4° | 175.0° |
| H512 | C51 | C52 | C53 | 174.2° | 54.9° |
| H512 | C51 | C52 | C54 | 65.1° | 175.0° |
| H512 | C51 | C52 | H52 | 54.8° | 65.0° |
| C53 | C52 | C54 | H52 | 119.5° | 120.0° |
| C52 | C53 | H531 | H532 | 120.0° | 120.0° |
| C52 | C53 | H531 | H533 | 120.0° | 120.0° |
| C52 | C53 | H532 | H533 | 120.0° | 120.0° |
| C53 | C52 | C54 | H541 | 157.8° | 60.0° |
| C53 | C52 | C54 | H542 | 37.8° | 180.0° |
| C53 | C52 | C54 | H543 | 82.2° | 59.9° |
| C54 | C52 | C53 | H531 | 44.6° | 60.0° |
| C54 | C52 | C53 | H532 | 164.6° | 180.0° |
| C54 | C52 | C53 | H533 | 75.4° | 60.0° |
| C52 | C54 | H541 | H542 | 120.0° | 120.1° |
| C52 | C54 | H541 | H543 | 120.0° | 120.0° |
| C52 | C54 | H542 | H543 | 120.0° | 120.1° |
| H52 | C52 | C53 | H531 | 164.6° | 60.0° |
| H52 | C52 | C53 | H532 | 75.4° | 60.0° |
| H52 | C52 | C53 | H533 | 44.6° | 180.0° |
| H52 | C52 | C54 | H541 | 82.7° | 179.9° |
| H52 | C52 | C54 | H542 | 157.3° | 60.0° |
| H52 | C52 | C54 | H543 | 37.3° | 60.0° |
| H531 | C53 | H532 | H533 | 120.0° | 120.0° |
| H541 | C54 | H542 | H543 | 120.0° | 119.9° |
