CYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O4 | sing | 1.62Å | 1.59Å | |
| P1 | O5 | sing | 1.62Å | 1.48Å | |
| P1 | O6 | sing | 1.62Å | 1.54Å | |
| P1 | O7 | doub | 1.50Å | 1.48Å | |
| O1 | C11 | sing | 1.43Å | 1.47Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C13 | sing | 1.43Å | 1.41Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | C15 | sing | 1.42Å | 1.48Å | |
| O3 | C45 | sing | 1.42Å | 1.49Å | |
| O4 | C17 | sing | 1.41Å | 1.44Å | |
| O5 | HO5 | sing | 0.98Å | 0.95Å | |
| O6 | HO6 | sing | 0.98Å | 0.95Å | |
| O8 | C16 | sing | 1.44Å | 1.46Å | |
| O8 | C19 | sing | 1.45Å | 1.39Å | |
| O9 | C21 | sing | 1.43Å | 1.34Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O10 | C19 | sing | 1.43Å | 1.53Å | |
| O10 | C23 | sing | 1.43Å | 1.47Å | |
| O11 | C29 | sing | 1.36Å | 1.42Å | Aromatic |
| O11 | C28 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C1 | trip | 1.16Å | 1.20Å | |
| N2 | C27 | sing | 1.34Å | 1.44Å | Aromatic |
| N2 | C29 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.39Å | |
| C2 | C3 | doub | 1.35Å | 1.46Å | |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.46Å | 1.63Å | |
| C3 | C50 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.34Å | 1.49Å | |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.45Å | 1.61Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.35Å | 1.47Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | sing | 1.46Å | 1.49Å | |
| C7 | C49 | sing | 1.51Å | 1.57Å | |
| C8 | C9 | doub | 1.35Å | 1.33Å | |
| C8 | C48 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.60Å | |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | C11 | sing | 1.55Å | 1.69Å | |
| C10 | C47 | sing | 1.54Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.56Å | 1.60Å | |
| C11 | H11 | sing | 1.10Å | 1.10Å | |
| C12 | C13 | sing | 1.55Å | 1.67Å | |
| C12 | C46 | sing | 1.54Å | 1.60Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| C13 | C14 | sing | 1.54Å | 1.58Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.54Å | 1.55Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.52Å | 1.54Å | |
| C15 | H15 | sing | 1.10Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| C17 | C18 | sing | 1.54Å | 1.56Å | |
| C17 | H17 | sing | 1.10Å | 1.10Å | |
| C18 | C19 | sing | 1.55Å | 1.57Å | |
| C18 | C43 | sing | 1.54Å | 1.53Å | |
| C18 | C44 | sing | 1.55Å | 1.59Å | |
| C19 | C20 | sing | 1.55Å | 1.58Å | |
| C20 | C21 | sing | 1.53Å | 1.59Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C21 | C22 | sing | 1.54Å | 1.64Å | |
| C21 | H21 | sing | 1.10Å | 1.10Å | |
| C22 | C23 | sing | 1.54Å | 1.52Å | |
| C22 | C42 | sing | 1.53Å | 1.50Å | |
| C22 | H22 | sing | 1.10Å | 1.10Å | |
| C23 | C24 | sing | 1.52Å | 1.59Å | |
| C23 | H23 | sing | 1.10Å | 1.10Å | |
| C24 | C25 | sing | 1.50Å | 1.57Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C25 | C26 | doub | 1.34Å | 1.30Å | |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C26 | C27 | sing | 1.47Å | 1.43Å | |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C27 | C28 | doub | 1.33Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.47Å | 1.40Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | sing | 1.57Å | 1.62Å | |
| C30 | C41 | sing | 1.55Å | 1.53Å | |
| C30 | H30 | sing | 1.11Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.64Å | |
| C31 | H311 | sing | 1.10Å | 1.10Å | |
| C31 | H312 | sing | 1.10Å | 1.10Å | |
| C32 | N3 | sing | 1.44Å | 57.85Å | |
| C32 | H321 | sing | 1.10Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.10Å | 1.10Å | |
| C41 | H412 | sing | 1.10Å | 1.10Å | |
| C41 | H413 | sing | 1.10Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H423 | 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 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H453 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.10Å | 1.10Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.10Å | 1.10Å | |
| C47 | H472 | sing | 1.10Å | 1.10Å | |
| C47 | H473 | sing | 1.10Å | 1.10Å | |
| C48 | H481 | sing | 1.10Å | 1.10Å | |
| C48 | H482 | sing | 1.10Å | 1.10Å | |
| C48 | H483 | sing | 1.10Å | 1.10Å | |
| C49 | H491 | sing | 1.10Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.10Å | 1.10Å | |
| C50 | H501 | sing | 1.10Å | 1.10Å | |
| C50 | H502 | sing | 1.10Å | 1.10Å | |
| C50 | H503 | sing | 1.10Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 0.00Å | |
| C33 | N3 | sing | 1.39Å | 0.00Å | |
| C33 | O12 | doub | 1.23Å | 0.00Å | |
| C34 | C35 | sing | 1.54Å | 0.00Å | |
| C34 | O13 | sing | 1.42Å | 0.00Å | |
| C34 | H34 | sing | 1.10Å | 0.00Å | |
| C35 | C36 | sing | 1.55Å | 0.00Å | |
| C35 | O14 | sing | 1.43Å | 0.00Å | |
| C35 | H35 | sing | 1.10Å | 0.00Å | |
| C36 | C37 | sing | 1.54Å | 0.00Å | |
| C36 | N4 | sing | 1.47Å | 0.00Å | |
| C36 | H36 | sing | 1.10Å | 0.00Å | |
| C37 | O15 | sing | 1.42Å | 0.00Å | |
| C37 | H371 | sing | 1.10Å | 0.00Å | |
| C37 | H372 | sing | 1.10Å | 0.00Å | |
| C38 | O15 | sing | 1.42Å | 0.00Å | |
| C38 | H381 | sing | 1.09Å | 0.00Å | |
| C38 | H382 | sing | 1.09Å | 0.00Å | |
| C38 | H383 | sing | 1.09Å | 0.00Å | |
| C39 | N4 | sing | 1.46Å | 0.00Å | |
| C39 | H391 | sing | 1.09Å | 0.00Å | |
| C39 | H392 | sing | 1.09Å | 0.00Å | |
| C39 | H393 | sing | 1.09Å | 0.00Å | |
| C40 | N4 | sing | 1.46Å | 0.00Å | |
| C40 | H401 | sing | 1.09Å | 0.00Å | |
| C40 | H402 | sing | 1.09Å | 0.00Å | |
| C40 | H403 | sing | 1.09Å | 0.00Å | |
| N3 | HN3 | sing | 1.02Å | 0.00Å | |
| O13 | HO13 | sing | 0.97Å | 0.00Å | |
| O14 | HO14 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P1 | O5 | 106.8° | 103.8° |
| O4 | P1 | O6 | 104.4° | 102.7° |
| O4 | P1 | O7 | 109.0° | 115.1° |
| P1 | O4 | C17 | 125.6° | 118.2° |
| O5 | P1 | O6 | 111.1° | 103.3° |
| O5 | P1 | O7 | 114.5° | 115.3° |
| P1 | O5 | HO5 | 109.5° | 119.0° |
| O6 | P1 | O7 | 110.4° | 114.9° |
| P1 | O6 | HO6 | 109.5° | 119.0° |
| C11 | O1 | HO1 | 109.5° | 106.4° |
| O1 | C11 | C10 | 110.8° | 110.1° |
| O1 | C11 | C12 | 108.0° | 110.2° |
| O1 | C11 | H11 | 110.2° | 105.5° |
| C13 | O2 | HO2 | 109.5° | 106.5° |
| O2 | C13 | C12 | 106.6° | 110.8° |
| O2 | C13 | C14 | 109.4° | 109.6° |
| O2 | C13 | H13 | 111.6° | 106.5° |
| C15 | O3 | C45 | 111.0° | 111.5° |
| O3 | C15 | C14 | 103.1° | 109.6° |
| O3 | C15 | C16 | 107.0° | 108.9° |
| O3 | C15 | H15 | 114.2° | 107.9° |
| O3 | C45 | H451 | 109.5° | 109.6° |
| O3 | C45 | H452 | 109.5° | 109.5° |
| O3 | C45 | H453 | 109.4° | 109.0° |
| O4 | C17 | C16 | 107.3° | 113.1° |
| O4 | C17 | C18 | 113.9° | 114.1° |
| O4 | C17 | H17 | 106.1° | 106.8° |
| C16 | O8 | C19 | 110.0° | 109.2° |
| O8 | C16 | C15 | 110.4° | 109.0° |
| O8 | C16 | C17 | 107.4° | 106.9° |
| O8 | C16 | H16 | 113.8° | 106.9° |
| O8 | C19 | O10 | 108.8° | 112.1° |
| O8 | C19 | C18 | 107.5° | 102.8° |
| O8 | C19 | C20 | 113.7° | 108.9° |
| C21 | O9 | HO9 | 109.5° | 106.4° |
| O9 | C21 | C20 | 113.5° | 109.9° |
| O9 | C21 | C22 | 113.4° | 108.7° |
| O9 | C21 | H21 | 102.8° | 106.6° |
| C19 | O10 | C23 | 110.7° | 114.1° |
| O10 | C19 | C18 | 103.2° | 109.0° |
| O10 | C19 | C20 | 108.0° | 109.2° |
| O10 | C23 | C22 | 109.1° | 110.8° |
| O10 | C23 | C24 | 99.9° | 107.5° |
| O10 | C23 | H23 | 114.6° | 108.5° |
| C29 | O11 | C28 | 106.2° | 103.5° |
| O11 | C29 | N2 | 105.8° | 115.5° |
| O11 | C29 | C30 | 106.9° | 116.0° |
| O11 | C28 | C27 | 113.4° | 105.7° |
| O11 | C28 | H28 | 123.3° | 116.5° |
| N1 | C1 | C2 | 165.0° | 179.7° |
| C27 | N2 | C29 | 115.4° | 100.7° |
| N2 | C27 | C26 | 125.8° | 119.8° |
| N2 | C27 | C28 | 99.2° | 114.7° |
| N2 | C29 | C30 | 142.2° | 128.6° |
| C1 | C2 | C3 | 126.7° | 124.8° |
| C1 | C2 | H2 | 116.6° | 115.9° |
| C3 | C2 | H2 | 116.6° | 119.3° |
| C2 | C3 | C4 | 117.4° | 125.7° |
| C2 | C3 | C50 | 109.1° | 120.5° |
| C4 | C3 | C50 | 131.5° | 113.7° |
| C3 | C4 | C5 | 101.4° | 125.2° |
| C3 | C4 | H4 | 129.3° | 115.0° |
| C3 | C50 | H501 | 109.5° | 112.2° |
| C3 | C50 | H502 | 109.4° | 110.7° |
| C3 | C50 | H503 | 109.5° | 110.5° |
| C5 | C4 | H4 | 129.3° | 119.8° |
| C4 | C5 | C6 | 104.2° | 122.6° |
| C4 | C5 | H5 | 127.9° | 119.3° |
| C6 | C5 | H5 | 127.9° | 118.1° |
| C5 | C6 | C7 | 113.6° | 127.0° |
| C5 | C6 | H6 | 123.2° | 115.0° |
| C7 | C6 | H6 | 123.2° | 118.0° |
| C6 | C7 | C8 | 110.1° | 119.4° |
| C6 | C7 | C49 | 119.3° | 126.5° |
| C8 | C7 | C49 | 130.0° | 114.1° |
| C7 | C8 | C9 | 106.6° | 124.2° |
| C7 | C8 | C48 | 128.3° | 114.7° |
| C7 | C49 | H491 | 109.5° | 110.6° |
| C7 | C49 | H492 | 109.5° | 113.5° |
| C7 | C49 | H493 | 109.4° | 110.5° |
| C9 | C8 | C48 | 125.1° | 121.1° |
| C8 | C9 | C10 | 114.6° | 128.1° |
| C8 | C9 | H9 | 122.7° | 117.5° |
| C8 | C48 | H481 | 109.5° | 110.7° |
| C8 | C48 | H482 | 109.5° | 112.1° |
| C8 | C48 | H483 | 109.4° | 110.7° |
| C10 | C9 | H9 | 122.7° | 114.4° |
| C9 | C10 | C11 | 103.2° | 110.8° |
| C9 | C10 | C47 | 109.7° | 108.2° |
| C9 | C10 | H10 | 111.7° | 111.2° |
| C11 | C10 | C47 | 104.2° | 110.9° |
| C11 | C10 | H10 | 116.7° | 109.2° |
| C10 | C11 | C12 | 111.3° | 114.8° |
| C10 | C11 | H11 | 106.9° | 107.6° |
| C47 | C10 | H10 | 110.9° | 106.4° |
| C10 | C47 | H471 | 109.5° | 111.1° |
| C10 | C47 | H472 | 109.5° | 111.1° |
| C10 | C47 | H473 | 109.4° | 111.5° |
| C12 | C11 | H11 | 109.7° | 108.2° |
| C11 | C12 | C13 | 103.4° | 113.4° |
| C11 | C12 | C46 | 109.7° | 108.4° |
| C11 | C12 | H12 | 112.7° | 108.1° |
| C13 | C12 | C46 | 108.0° | 111.9° |
| C13 | C12 | H12 | 114.3° | 108.0° |
| C12 | C13 | C14 | 109.9° | 113.1° |
| C12 | C13 | H13 | 111.1° | 108.8° |
| C46 | C12 | H12 | 108.6° | 106.7° |
| C12 | C46 | H461 | 109.5° | 111.7° |
| C12 | C46 | H462 | 109.5° | 110.4° |
| C12 | C46 | H463 | 109.5° | 112.1° |
| C14 | C13 | H13 | 108.3° | 107.8° |
| C13 | C14 | C15 | 106.0° | 113.4° |
| C13 | C14 | H141 | 110.6° | 108.2° |
| C13 | C14 | H142 | 111.4° | 110.3° |
| C15 | C14 | H141 | 110.7° | 109.7° |
| C15 | C14 | H142 | 111.4° | 107.5° |
| C14 | C15 | C16 | 107.0° | 111.1° |
| C14 | C15 | H15 | 114.2° | 110.0° |
| H141 | C14 | H142 | 106.8° | 107.6° |
| C16 | C15 | H15 | 110.7° | 109.2° |
| C15 | C16 | C17 | 118.1° | 116.5° |
| C15 | C16 | H16 | 101.9° | 107.8° |
| C17 | C16 | H16 | 105.2° | 109.3° |
| C16 | C17 | C18 | 103.0° | 104.0° |
| C16 | C17 | H17 | 116.5° | 108.8° |
| C18 | C17 | H17 | 110.2° | 110.0° |
| C17 | C18 | C19 | 100.3° | 101.0° |
| C17 | C18 | C43 | 109.0° | 111.6° |
| C17 | C18 | C44 | 109.5° | 111.6° |
| C19 | C18 | C43 | 107.1° | 114.8° |
| C19 | C18 | C44 | 118.5° | 111.0° |
| C18 | C19 | C20 | 115.0° | 114.7° |
| C43 | C18 | C44 | 111.6° | 107.0° |
| C18 | C43 | H431 | 109.5° | 110.6° |
| C18 | C43 | H432 | 109.4° | 110.6° |
| C18 | C43 | H433 | 109.5° | 110.5° |
| C18 | C44 | H441 | 109.5° | 110.6° |
| C18 | C44 | H442 | 109.4° | 110.7° |
| C18 | C44 | H443 | 109.5° | 110.6° |
| C19 | C20 | C21 | 111.3° | 112.2° |
| C19 | C20 | H201 | 108.8° | 110.7° |
| C19 | C20 | H202 | 108.4° | 109.5° |
| C21 | C20 | H201 | 108.9° | 108.6° |
| C21 | C20 | H202 | 108.4° | 107.7° |
| C20 | C21 | C22 | 106.0° | 111.5° |
| C20 | C21 | H21 | 110.6° | 109.7° |
| H201 | C20 | H202 | 111.0° | 108.2° |
| C22 | C21 | H21 | 110.8° | 110.4° |
| C21 | C22 | C23 | 102.6° | 109.3° |
| C21 | C22 | C42 | 112.8° | 110.4° |
| C21 | C22 | H22 | 115.8° | 109.0° |
| C23 | C22 | C42 | 118.9° | 112.8° |
| C23 | C22 | H22 | 109.2° | 107.8° |
| C22 | C23 | C24 | 106.1° | 113.5° |
| C22 | C23 | H23 | 109.2° | 109.7° |
| C42 | C22 | H22 | 98.3° | 107.4° |
| C22 | C42 | H421 | 109.5° | 110.5° |
| C22 | C42 | H422 | 109.5° | 110.6° |
| C22 | C42 | H423 | 109.5° | 110.6° |
| C24 | C23 | H23 | 117.2° | 106.6° |
| C23 | C24 | C25 | 111.9° | 111.2° |
| C23 | C24 | H241 | 108.7° | 109.2° |
| C23 | C24 | H242 | 108.1° | 108.9° |
| C25 | C24 | H241 | 108.7° | 108.9° |
| C25 | C24 | H242 | 108.1° | 111.4° |
| C24 | C25 | C26 | 125.1° | 123.3° |
| C24 | C25 | H25 | 117.5° | 116.0° |
| H241 | C24 | H242 | 111.4° | 107.1° |
| C26 | C25 | H25 | 117.4° | 120.7° |
| C25 | C26 | C27 | 119.0° | 125.2° |
| C25 | C26 | H26 | 120.5° | 119.2° |
| C27 | C26 | H26 | 120.5° | 115.7° |
| C26 | C27 | C28 | 135.0° | 125.5° |
| C27 | C28 | H28 | 123.3° | 137.9° |
| C29 | C30 | C31 | 105.3° | 115.0° |
| C29 | C30 | C41 | 108.4° | 112.4° |
| C29 | C30 | H30 | 114.3° | 110.9° |
| C31 | C30 | C41 | 113.5° | 107.1° |
| C31 | C30 | H30 | 109.3° | 106.0° |
| C30 | C31 | C32 | 105.1° | 113.8° |
| C30 | C31 | H311 | 111.0° | 110.3° |
| C30 | C31 | H312 | 111.9° | 109.3° |
| C41 | C30 | H30 | 106.2° | 104.6° |
| C30 | C41 | H411 | 109.5° | 110.1° |
| C30 | C41 | H412 | 109.5° | 111.3° |
| C30 | C41 | H413 | 109.5° | 112.2° |
| C32 | C31 | H311 | 111.0° | 108.6° |
| C32 | C31 | H312 | 111.9° | 108.3° |
| C31 | C32 | N3 | 77.5° | 110.9° |
| C31 | C32 | H321 | 121.9° | 109.2° |
| C31 | C32 | H322 | 126.8° | 111.4° |
| H311 | C31 | H312 | 106.1° | 106.3° |
| N3 | C32 | H321 | 121.9° | 108.6° |
| N3 | C32 | H322 | 126.8° | 109.7° |
| C32 | N3 | C33 | 90.0° | 122.8° |
| C32 | N3 | HN3 | 90.0° | 117.8° |
| H321 | C32 | H322 | 87.2° | 107.0° |
| H411 | C41 | H412 | 109.4° | 107.8° |
| H411 | C41 | H413 | 109.5° | 107.7° |
| H412 | C41 | H413 | 109.5° | 107.6° |
| H421 | C42 | H422 | 109.5° | 108.4° |
| H421 | C42 | H423 | 109.4° | 108.4° |
| H422 | C42 | H423 | 109.5° | 108.4° |
| H431 | C43 | H432 | 109.4° | 108.4° |
| H431 | C43 | H433 | 109.5° | 108.4° |
| H432 | C43 | H433 | 109.5° | 108.3° |
| H441 | C44 | H442 | 109.5° | 108.4° |
| H441 | C44 | H443 | 109.4° | 108.3° |
| H442 | C44 | H443 | 109.5° | 108.4° |
| H451 | C45 | H452 | 109.5° | 110.0° |
| H451 | C45 | H453 | 109.5° | 109.3° |
| H452 | C45 | H453 | 109.5° | 109.4° |
| H461 | C46 | H462 | 109.5° | 106.8° |
| H461 | C46 | H463 | 109.5° | 108.2° |
| H462 | C46 | H463 | 109.5° | 107.5° |
| H471 | C47 | H472 | 109.5° | 107.1° |
| H471 | C47 | H473 | 109.4° | 107.8° |
| H472 | C47 | H473 | 109.5° | 108.0° |
| H481 | C48 | H482 | 109.5° | 107.4° |
| H481 | C48 | H483 | 109.5° | 108.4° |
| H482 | C48 | H483 | 109.5° | 107.4° |
| H491 | C49 | H492 | 109.5° | 106.8° |
| H491 | C49 | H493 | 109.5° | 108.2° |
| H492 | C49 | H493 | 109.5° | 107.0° |
| H501 | C50 | H502 | 109.5° | 107.4° |
| H501 | C50 | H503 | 109.4° | 107.4° |
| H502 | C50 | H503 | 109.5° | 108.5° |
| C34 | C33 | N3 | 90.0° | 112.5° |
| C34 | C33 | O12 | 90.0° | 122.4° |
| C33 | C34 | C35 | 90.0° | 111.7° |
| C33 | C34 | O13 | 90.0° | 108.7° |
| C33 | C34 | H34 | 90.0° | 108.1° |
| N3 | C33 | O12 | 90.0° | 125.0° |
| C33 | N3 | HN3 | 90.0° | 119.3° |
| C35 | C34 | O13 | 90.0° | 109.6° |
| C35 | C34 | H34 | 90.0° | 110.7° |
| C34 | C35 | C36 | 90.0° | 114.3° |
| C34 | C35 | O14 | 90.0° | 108.4° |
| C34 | C35 | H35 | 90.0° | 109.4° |
| O13 | C34 | H34 | 90.0° | 107.9° |
| C34 | O13 | HO13 | 90.0° | 106.9° |
| C36 | C35 | O14 | 90.0° | 108.2° |
| C36 | C35 | H35 | 90.0° | 109.9° |
| C35 | C36 | C37 | 90.0° | 112.5° |
| C35 | C36 | N4 | 90.0° | 110.8° |
| C35 | C36 | H36 | 90.0° | 109.5° |
| O14 | C35 | H35 | 90.0° | 106.4° |
| C35 | O14 | HO14 | 90.0° | 106.1° |
| C37 | C36 | N4 | 90.0° | 108.8° |
| C37 | C36 | H36 | 90.0° | 106.7° |
| C36 | C37 | O15 | 90.0° | 111.7° |
| C36 | C37 | H371 | 90.0° | 110.5° |
| C36 | C37 | H372 | 90.0° | 111.5° |
| N4 | C36 | H36 | 90.0° | 108.4° |
| C36 | N4 | C39 | 90.0° | 110.3° |
| C36 | N4 | C40 | 90.0° | 110.4° |
| O15 | C37 | H371 | 90.0° | 107.6° |
| O15 | C37 | H372 | 90.0° | 108.4° |
| C37 | O15 | C38 | 90.0° | 111.5° |
| H371 | C37 | H372 | 90.0° | 107.0° |
| O15 | C38 | H381 | 90.0° | 109.5° |
| O15 | C38 | H382 | 90.0° | 109.5° |
| O15 | C38 | H383 | 90.0° | 109.0° |
| H381 | C38 | H382 | 90.0° | 110.1° |
| H381 | C38 | H383 | 90.0° | 109.3° |
| H382 | C38 | H383 | 90.0° | 109.4° |
| N4 | C39 | H391 | 90.0° | 110.1° |
| N4 | C39 | H392 | 90.0° | 110.2° |
| N4 | C39 | H393 | 90.0° | 110.2° |
| C39 | N4 | C40 | 90.0° | 110.6° |
| H391 | C39 | H392 | 90.0° | 108.7° |
| H391 | C39 | H393 | 90.0° | 108.8° |
| H392 | C39 | H393 | 90.0° | 108.7° |
| N4 | C40 | H401 | 90.0° | 110.1° |
| N4 | C40 | H402 | 90.0° | 110.3° |
| N4 | C40 | H403 | 90.0° | 110.2° |
| H401 | C40 | H402 | 90.0° | 108.8° |
| H401 | C40 | H403 | 90.0° | 108.8° |
| H402 | C40 | H403 | 90.0° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | O5 | O6 | 113.2° | 106.9° |
| O4 | P1 | O5 | O7 | 120.8° | 126.8° |
| O4 | P1 | O6 | O7 | 117.0° | 125.7° |
| O4 | P1 | O5 | HO5 | 174.4° | 175.6° |
| O4 | P1 | O6 | HO6 | 158.4° | 173.8° |
| P1 | O4 | C17 | C16 | 132.8° | 180.0° |
| P1 | O4 | C17 | C18 | 113.8° | 61.3° |
| P1 | O4 | C17 | H17 | 7.6° | 60.4° |
| O5 | P1 | O6 | O7 | 128.2° | 126.5° |
| O5 | P1 | O4 | C17 | 36.5° | 53.1° |
| O5 | P1 | O6 | HO6 | 43.6° | 78.4° |
| O6 | P1 | O4 | C17 | 154.3° | 54.3° |
| O6 | P1 | O5 | HO5 | 61.2° | 77.5° |
| O7 | P1 | O4 | C17 | 87.7° | 180.0° |
| O7 | P1 | O5 | HO5 | 64.8° | 48.7° |
| O7 | P1 | O6 | HO6 | 84.6° | 48.1° |
| O1 | C11 | C10 | C9 | 54.4° | 65.5° |
| O1 | C11 | C10 | C12 | 120.1° | 125.0° |
| O1 | C11 | C10 | H11 | 120.1° | 114.5° |
| O1 | C11 | C10 | C47 | 60.2° | 54.6° |
| O1 | C11 | C10 | H10 | 177.3° | 171.7° |
| O1 | C11 | C12 | H11 | 120.2° | 114.9° |
| O1 | C11 | C12 | C13 | 55.9° | 49.9° |
| O1 | C11 | C12 | C46 | 170.8° | 174.8° |
| O1 | C11 | C12 | H12 | 68.1° | 69.9° |
| HO1 | O1 | C11 | C10 | 131.1° | 165.6° |
| HO1 | O1 | C11 | C12 | 9.0° | 66.7° |
| HO1 | O1 | C11 | H11 | 110.8° | 49.8° |
| O2 | C13 | C12 | C11 | 178.8° | 173.7° |
| O2 | C13 | C12 | C14 | 118.4° | 123.5° |
| O2 | C13 | C12 | H13 | 121.7° | 116.8° |
| O2 | C13 | C12 | C46 | 62.7° | 63.3° |
| O2 | C13 | C12 | H12 | 58.2° | 53.9° |
| O2 | C13 | C14 | H13 | 121.8° | 115.5° |
| O2 | C13 | C14 | C15 | 65.1° | 55.5° |
| O2 | C13 | C14 | H141 | 54.9° | 66.4° |
| O2 | C13 | C14 | H142 | 173.6° | 176.2° |
| HO2 | O2 | C13 | C12 | 42.3° | 133.3° |
| HO2 | O2 | C13 | C14 | 76.4° | 7.8° |
| HO2 | O2 | C13 | H13 | 163.7° | 108.6° |
| O3 | C15 | C16 | O8 | 46.2° | 56.6° |
| O3 | C15 | C14 | C13 | 79.9° | 58.5° |
| O3 | C15 | C14 | C16 | 112.7° | 120.4° |
| O3 | C15 | C14 | H15 | 124.5° | 118.5° |
| O3 | C15 | C14 | H141 | 160.2° | 179.5° |
| O3 | C15 | C14 | H142 | 41.5° | 63.8° |
| O3 | C15 | C16 | H15 | 125.0° | 117.6° |
| O3 | C15 | C16 | C17 | 170.4° | 177.6° |
| O3 | C15 | C16 | H16 | 75.0° | 59.2° |
| C15 | O3 | C45 | H451 | 8.2° | 125.3° |
| C15 | O3 | C45 | H452 | 111.8° | 114.0° |
| C15 | O3 | C45 | H453 | 128.2° | 5.7° |
| C45 | O3 | C15 | C14 | 139.0° | 178.2° |
| C45 | O3 | C15 | C16 | 108.4° | 60.0° |
| C45 | O3 | C15 | H15 | 14.5° | 58.4° |
| O3 | C45 | H451 | H452 | 120.0° | 120.5° |
| O3 | C45 | H451 | H453 | 120.0° | 119.4° |
| O3 | C45 | H452 | H453 | 120.0° | 119.4° |
| O4 | C17 | C16 | O8 | 101.3° | 137.4° |
| O4 | C17 | C16 | C15 | 24.4° | 15.3° |
| O4 | C17 | C16 | C18 | 120.5° | 124.3° |
| O4 | C17 | C16 | H17 | 118.7° | 118.5° |
| O4 | C17 | C16 | H16 | 137.2° | 107.2° |
| O4 | C17 | C18 | H17 | 119.2° | 119.9° |
| O4 | C17 | C18 | C19 | 85.4° | 155.6° |
| O4 | C17 | C18 | C43 | 162.3° | 82.0° |
| O4 | C17 | C18 | C44 | 40.0° | 37.6° |
| C16 | O8 | C19 | O10 | 88.1° | 150.6° |
| O8 | C16 | C15 | C14 | 156.2° | 177.4° |
| O8 | C16 | C15 | C17 | 124.2° | 121.0° |
| O8 | C16 | C15 | H16 | 121.2° | 115.7° |
| O8 | C16 | C15 | H15 | 78.8° | 61.0° |
| O8 | C16 | C17 | H16 | 121.6° | 115.4° |
| O8 | C16 | C17 | C18 | 19.3° | 13.1° |
| O8 | C16 | C17 | H17 | 140.0° | 104.1° |
| C16 | O8 | C19 | C18 | 23.0° | 33.6° |
| C16 | O8 | C19 | C20 | 151.4° | 88.5° |
| O8 | C19 | O10 | C18 | 114.0° | 113.1° |
| O8 | C19 | O10 | C20 | 123.9° | 120.8° |
| O8 | C19 | O10 | C23 | 65.9° | 60.9° |
| C19 | O8 | C16 | C15 | 128.0° | 139.9° |
| C19 | O8 | C16 | C17 | 2.2° | 13.1° |
| C19 | O8 | C16 | H16 | 118.2° | 103.8° |
| O8 | C19 | C18 | C17 | 33.7° | 39.9° |
| O8 | C19 | C18 | C20 | 127.7° | 118.0° |
| O8 | C19 | C18 | C43 | 80.1° | 160.1° |
| O8 | C19 | C18 | C44 | 152.7° | 78.5° |
| O8 | C19 | C20 | C21 | 67.4° | 70.1° |
| O8 | C19 | C20 | H201 | 172.6° | 51.3° |
| O8 | C19 | C20 | H202 | 51.8° | 170.5° |
| O9 | C21 | C20 | C19 | 67.0° | 70.4° |
| O9 | C21 | C20 | C22 | 125.0° | 120.5° |
| O9 | C21 | C20 | H21 | 114.9° | 116.9° |
| O9 | C21 | C20 | H201 | 173.0° | 52.2° |
| O9 | C21 | C20 | H202 | 52.2° | 169.1° |
| O9 | C21 | C22 | H21 | 114.9° | 116.6° |
| O9 | C21 | C22 | C23 | 60.6° | 70.6° |
| O9 | C21 | C22 | C42 | 170.4° | 164.8° |
| O9 | C21 | C22 | H22 | 58.3° | 47.0° |
| HO9 | O9 | C21 | C20 | 108.8° | 35.1° |
| HO9 | O9 | C21 | C22 | 130.2° | 87.0° |
| HO9 | O9 | C21 | H21 | 10.7° | 154.0° |
| O10 | C19 | C18 | C17 | 81.1° | 159.0° |
| O10 | C19 | C18 | C20 | 117.4° | 122.8° |
| O10 | C19 | C18 | C43 | 165.1° | 80.8° |
| O10 | C19 | C18 | C44 | 37.9° | 40.6° |
| O10 | C19 | C20 | C21 | 53.4° | 52.7° |
| O10 | C19 | C20 | H201 | 66.6° | 174.1° |
| O10 | C19 | C20 | H202 | 172.6° | 66.8° |
| C19 | O10 | C23 | C22 | 71.4° | 62.9° |
| C19 | O10 | C23 | C24 | 177.5° | 172.5° |
| C19 | O10 | C23 | H23 | 51.4° | 57.6° |
| C23 | O10 | C19 | C18 | 179.8° | 174.0° |
| C23 | O10 | C19 | C20 | 58.0° | 59.9° |
| O10 | C23 | C22 | C21 | 72.3° | 55.9° |
| O10 | C23 | C22 | C24 | 106.9° | 121.0° |
| O10 | C23 | C22 | H23 | 126.0° | 119.9° |
| O10 | C23 | C22 | C42 | 52.9° | 67.3° |
| O10 | C23 | C22 | H22 | 164.4° | 174.3° |
| O10 | C23 | C24 | H23 | 124.5° | 116.2° |
| O10 | C23 | C24 | C25 | 164.7° | 56.2° |
| O10 | C23 | C24 | H241 | 44.7° | 176.5° |
| O10 | C23 | C24 | H242 | 76.3° | 66.9° |
| O11 | C29 | N2 | C27 | 0.3° | 0.0° |
| O11 | C29 | N2 | C30 | 148.9° | 179.9° |
| C29 | O11 | C28 | C27 | 0.2° | 0.0° |
| C29 | O11 | C28 | H28 | 179.8° | 180.0° |
| O11 | C29 | C30 | C31 | 128.8° | 150.4° |
| O11 | C29 | C30 | C41 | 109.4° | 86.7° |
| O11 | C29 | C30 | H30 | 8.8° | 30.1° |
| O11 | C28 | C27 | N2 | 0.1° | 0.0° |
| C28 | O11 | C29 | N2 | 0.3° | 0.0° |
| O11 | C28 | C27 | C26 | 180.0° | 180.0° |
| O11 | C28 | C27 | H28 | 180.0° | 180.0° |
| C28 | O11 | C29 | C30 | 161.0° | 180.0° |
| N1 | C1 | C2 | C3 | 0.7° | 165.1° |
| N1 | C1 | C2 | H2 | 179.3° | 13.6° |
| N2 | C27 | C26 | C25 | 0.2° | 1.1° |
| N2 | C27 | C26 | C28 | 180.0° | 180.0° |
| N2 | C27 | C26 | H26 | 179.8° | 179.9° |
| C27 | N2 | C29 | C30 | 149.2° | 179.9° |
| N2 | C27 | C28 | H28 | 179.9° | 180.0° |
| C29 | N2 | C27 | C26 | 179.8° | 180.0° |
| C29 | N2 | C27 | C28 | 0.1° | 0.0° |
| N2 | C29 | C30 | C31 | 82.5° | 29.7° |
| N2 | C29 | C30 | C41 | 39.3° | 93.3° |
| N2 | C29 | C30 | H30 | 157.6° | 150.0° |
| C1 | C2 | C3 | H2 | 180.0° | 178.7° |
| C1 | C2 | C3 | C4 | 1.5° | 0.4° |
| C1 | C2 | C3 | C50 | 167.0° | 177.1° |
| C2 | C3 | C4 | C50 | 161.6° | 177.6° |
| C2 | C3 | C4 | C5 | 179.3° | 180.0° |
| C2 | C3 | C4 | H4 | 0.7° | 2.7° |
| C2 | C3 | C50 | H501 | 54.5° | 2.0° |
| C2 | C3 | C50 | H502 | 174.5° | 117.9° |
| C2 | C3 | C50 | H503 | 65.5° | 121.9° |
| H2 | C2 | C3 | C4 | 178.5° | 179.1° |
| H2 | C2 | C3 | C50 | 13.0° | 1.6° |
| C3 | C4 | C5 | H4 | 180.0° | 177.2° |
| C3 | C4 | C5 | C6 | 177.3° | 178.4° |
| C3 | C4 | C5 | H5 | 2.7° | 0.4° |
| C4 | C3 | C50 | H501 | 108.3° | 179.8° |
| C4 | C3 | C50 | H502 | 11.7° | 59.8° |
| C4 | C3 | C50 | H503 | 131.7° | 60.4° |
| C50 | C3 | C4 | C5 | 17.7° | 2.4° |
| C50 | C3 | C4 | H4 | 162.3° | 174.9° |
| C3 | C50 | H501 | H502 | 120.0° | 121.9° |
| C3 | C50 | H501 | H503 | 120.0° | 121.6° |
| C3 | C50 | H502 | H503 | 120.0° | 121.4° |
| C4 | C5 | C6 | H5 | 180.0° | 178.9° |
| C4 | C5 | C6 | C7 | 178.3° | 179.9° |
| C4 | C5 | C6 | H6 | 1.7° | 1.0° |
| H4 | C4 | C5 | C6 | 2.7° | 1.2° |
| H4 | C4 | C5 | H5 | 177.3° | 177.6° |
| C5 | C6 | C7 | H6 | 180.0° | 178.9° |
| C5 | C6 | C7 | C8 | 177.6° | 180.0° |
| C5 | C6 | C7 | C49 | 11.0° | 1.8° |
| H5 | C5 | C6 | C7 | 1.7° | 1.1° |
| H5 | C5 | C6 | H6 | 178.3° | 177.8° |
| C6 | C7 | C8 | C49 | 170.2° | 178.5° |
| C6 | C7 | C8 | C9 | 178.0° | 40.0° |
| C6 | C7 | C8 | C48 | 4.4° | 139.9° |
| C6 | C7 | C49 | H491 | 70.8° | 122.8° |
| C6 | C7 | C49 | H492 | 169.2° | 2.7° |
| C6 | C7 | C49 | H493 | 49.2° | 117.5° |
| H6 | C6 | C7 | C8 | 2.4° | 1.1° |
| H6 | C6 | C7 | C49 | 168.9° | 177.1° |
| C7 | C8 | C9 | C48 | 177.8° | 179.9° |
| C7 | C8 | C9 | C10 | 167.2° | 180.0° |
| C7 | C8 | C9 | H9 | 12.9° | 1.1° |
| C7 | C8 | C48 | H481 | 116.8° | 60.6° |
| C7 | C8 | C48 | H482 | 123.2° | 179.6° |
| C7 | C8 | C48 | H483 | 3.2° | 59.7° |
| C8 | C7 | C49 | H491 | 119.8° | 55.6° |
| C8 | C7 | C49 | H492 | 0.2° | 175.6° |
| C8 | C7 | C49 | H493 | 120.2° | 64.2° |
| C49 | C7 | C8 | C9 | 7.8° | 138.4° |
| C49 | C7 | C8 | C48 | 174.5° | 41.7° |
| C7 | C49 | H491 | H492 | 120.0° | 124.0° |
| C7 | C49 | H491 | H493 | 120.0° | 121.1° |
| C7 | C49 | H492 | H493 | 120.0° | 122.2° |
| C8 | C9 | C10 | H9 | 180.0° | 178.9° |
| C8 | C9 | C10 | C11 | 136.3° | 151.7° |
| C8 | C9 | C10 | C47 | 113.1° | 86.5° |
| C8 | C9 | C10 | H10 | 10.2° | 30.0° |
| C9 | C8 | C48 | H481 | 65.9° | 119.5° |
| C9 | C8 | C48 | H482 | 54.1° | 0.3° |
| C9 | C8 | C48 | H483 | 174.1° | 120.2° |
| C48 | C8 | C9 | C10 | 10.6° | 0.1° |
| C48 | C8 | C9 | H9 | 169.3° | 179.0° |
| C8 | C48 | H481 | H482 | 120.0° | 122.6° |
| C8 | C48 | H481 | H483 | 120.0° | 121.6° |
| C8 | C48 | H482 | H483 | 120.0° | 121.8° |
| C9 | C10 | C11 | C47 | 114.6° | 120.2° |
| C9 | C10 | C11 | H10 | 122.9° | 122.8° |
| C9 | C10 | C47 | H10 | 123.8° | 119.6° |
| C9 | C10 | C11 | C12 | 65.7° | 59.5° |
| C9 | C10 | C11 | H11 | 174.5° | 180.0° |
| C9 | C10 | C47 | H471 | 65.5° | 115.5° |
| C9 | C10 | C47 | H472 | 174.5° | 125.3° |
| C9 | C10 | C47 | H473 | 54.4° | 4.8° |
| H9 | C9 | C10 | C11 | 43.7° | 27.3° |
| H9 | C9 | C10 | C47 | 66.8° | 94.5° |
| H9 | C9 | C10 | H10 | 169.8° | 148.9° |
| C11 | C10 | C47 | H10 | 126.3° | 118.7° |
| C10 | C11 | C12 | H11 | 118.1° | 120.2° |
| C10 | C11 | C12 | C13 | 177.7° | 174.9° |
| C10 | C11 | C12 | C46 | 67.4° | 60.2° |
| C10 | C11 | C12 | H12 | 53.7° | 55.1° |
| C11 | C10 | C47 | H471 | 44.4° | 6.2° |
| C11 | C10 | C47 | H472 | 75.6° | 113.0° |
| C11 | C10 | C47 | H473 | 164.3° | 126.5° |
| C47 | C10 | C11 | C12 | 179.7° | 179.7° |
| C47 | C10 | C11 | H11 | 59.9° | 59.8° |
| C10 | C47 | H471 | H472 | 120.0° | 121.5° |
| C10 | C47 | H471 | H473 | 120.0° | 122.5° |
| C10 | C47 | H472 | H473 | 120.0° | 122.6° |
| H10 | C10 | C11 | C12 | 57.1° | 63.3° |
| H10 | C10 | C11 | H11 | 62.6° | 57.2° |
| H10 | C10 | C47 | H471 | 170.6° | 124.9° |
| H10 | C10 | C47 | H472 | 50.6° | 5.7° |
| H10 | C10 | C47 | H473 | 69.4° | 114.8° |
| C11 | C12 | C13 | C46 | 116.2° | 123.0° |
| C11 | C12 | C13 | H12 | 122.9° | 119.8° |
| C11 | C12 | C46 | H12 | 123.6° | 116.2° |
| C11 | C12 | C13 | C14 | 60.5° | 62.8° |
| C11 | C12 | C13 | H13 | 59.4° | 57.0° |
| C11 | C12 | C46 | H461 | 12.9° | 176.1° |
| C11 | C12 | C46 | H462 | 107.1° | 57.5° |
| C11 | C12 | C46 | H463 | 132.9° | 62.3° |
| H11 | C11 | C12 | C13 | 64.3° | 65.0° |
| H11 | C11 | C12 | C46 | 50.7° | 60.0° |
| H11 | C11 | C12 | H12 | 171.7° | 175.3° |
| C13 | C12 | C46 | H12 | 124.5° | 118.0° |
| C12 | C13 | C14 | H13 | 121.5° | 120.3° |
| C12 | C13 | C14 | C15 | 178.3° | 179.7° |
| C12 | C13 | C14 | H141 | 61.7° | 57.8° |
| C12 | C13 | C14 | H142 | 56.9° | 59.6° |
| C13 | C12 | C46 | H461 | 124.9° | 58.1° |
| C13 | C12 | C46 | H462 | 4.9° | 176.7° |
| C13 | C12 | C46 | H463 | 115.1° | 63.6° |
| C46 | C12 | C13 | C14 | 55.7° | 60.2° |
| C46 | C12 | C13 | H13 | 175.6° | 180.0° |
| C12 | C46 | H461 | H462 | 120.0° | 120.7° |
| C12 | C46 | H461 | H463 | 120.0° | 123.8° |
| C12 | C46 | H462 | H463 | 120.0° | 122.5° |
| H12 | C12 | C13 | C14 | 176.6° | 177.4° |
| H12 | C12 | C13 | H13 | 63.5° | 62.8° |
| H12 | C12 | C46 | H461 | 110.6° | 59.9° |
| H12 | C12 | C46 | H462 | 129.4° | 58.7° |
| H12 | C12 | C46 | H463 | 9.4° | 178.4° |
| C13 | C14 | C15 | H141 | 120.0° | 121.0° |
| C13 | C14 | C15 | H142 | 121.3° | 122.2° |
| C13 | C14 | H141 | H142 | 121.4° | 119.2° |
| C13 | C14 | C15 | C16 | 167.5° | 178.9° |
| C13 | C14 | C15 | H15 | 44.6° | 60.0° |
| H13 | C13 | C14 | C15 | 56.8° | 60.0° |
| H13 | C13 | C14 | H141 | 176.8° | 178.1° |
| H13 | C13 | C14 | H142 | 64.6° | 60.6° |
| C15 | C14 | H141 | H142 | 121.5° | 116.7° |
| C14 | C15 | C16 | H15 | 125.0° | 121.6° |
| C14 | C15 | C16 | C17 | 79.7° | 61.5° |
| C14 | C15 | C16 | H16 | 35.0° | 61.7° |
| H141 | C14 | C15 | C16 | 47.5° | 60.1° |
| H141 | C14 | C15 | H15 | 75.4° | 61.0° |
| H142 | C14 | C15 | C16 | 71.2° | 56.7° |
| H142 | C14 | C15 | H15 | 165.9° | 177.8° |
| C15 | C16 | C17 | H16 | 112.8° | 122.5° |
| C15 | C16 | C17 | C18 | 144.9° | 109.0° |
| C15 | C16 | C17 | H17 | 94.3° | 133.8° |
| H15 | C15 | C16 | C17 | 45.4° | 60.0° |
| H15 | C15 | C16 | H16 | 160.0° | 176.7° |
| C16 | C17 | C18 | H17 | 125.0° | 116.4° |
| C16 | C17 | C18 | C19 | 30.5° | 31.9° |
| C16 | C17 | C18 | C43 | 81.8° | 154.3° |
| C16 | C17 | C18 | C44 | 155.9° | 86.1° |
| H16 | C16 | C17 | C18 | 102.3° | 128.5° |
| H16 | C16 | C17 | H17 | 18.4° | 11.3° |
| C17 | C18 | C19 | C43 | 113.8° | 120.2° |
| C17 | C18 | C19 | C44 | 119.0° | 118.4° |
| C17 | C18 | C43 | C44 | 121.0° | 122.3° |
| C17 | C18 | C19 | C20 | 161.5° | 78.1° |
| C17 | C18 | C43 | H431 | 104.2° | 64.4° |
| C17 | C18 | C43 | H432 | 135.9° | 55.7° |
| C17 | C18 | C43 | H433 | 15.9° | 175.6° |
| C17 | C18 | C44 | H441 | 11.1° | 99.2° |
| C17 | C18 | C44 | H442 | 109.0° | 20.9° |
| C17 | C18 | C44 | H443 | 131.0° | 140.9° |
| H17 | C17 | C18 | C19 | 155.5° | 84.5° |
| H17 | C17 | C18 | C43 | 43.1° | 37.9° |
| H17 | C17 | C18 | C44 | 79.2° | 157.5° |
| C19 | C18 | C43 | C44 | 131.2° | 123.6° |
| C18 | C19 | C20 | C21 | 168.1° | 175.4° |
| C18 | C19 | C20 | H201 | 48.1° | 63.2° |
| C18 | C19 | C20 | H202 | 72.7° | 55.9° |
| C19 | C18 | C43 | H431 | 3.6° | 178.5° |
| C19 | C18 | C43 | H432 | 116.4° | 58.4° |
| C19 | C18 | C43 | H433 | 123.6° | 61.5° |
| C19 | C18 | C44 | H441 | 103.1° | 12.6° |
| C19 | C18 | C44 | H442 | 136.9° | 132.7° |
| C19 | C18 | C44 | H443 | 16.9° | 107.3° |
| C43 | C18 | C19 | C20 | 47.7° | 42.0° |
| C18 | C43 | H431 | H432 | 120.0° | 121.4° |
| C18 | C43 | H431 | H433 | 120.0° | 121.3° |
| C18 | C43 | H432 | H433 | 120.0° | 121.3° |
| C43 | C18 | C44 | H441 | 131.9° | 138.5° |
| C43 | C18 | C44 | H442 | 11.8° | 101.5° |
| C43 | C18 | C44 | H443 | 108.2° | 18.6° |
| C44 | C18 | C19 | C20 | 79.5° | 163.5° |
| C44 | C18 | C43 | H431 | 134.8° | 57.9° |
| C44 | C18 | C43 | H432 | 14.8° | 178.0° |
| C44 | C18 | C43 | H433 | 105.2° | 62.1° |
| C18 | C44 | H441 | H442 | 120.0° | 121.4° |
| C18 | C44 | H441 | H443 | 120.0° | 121.3° |
| C18 | C44 | H442 | H443 | 120.0° | 121.4° |
| C19 | C20 | C21 | H201 | 120.0° | 122.6° |
| C19 | C20 | C21 | H202 | 119.2° | 120.5° |
| C19 | C20 | H201 | H202 | 119.2° | 119.9° |
| C19 | C20 | C21 | C22 | 58.0° | 50.1° |
| C19 | C20 | C21 | H21 | 178.1° | 172.7° |
| C21 | C20 | H201 | H202 | 119.3° | 116.6° |
| C20 | C21 | C22 | H21 | 120.0° | 122.2° |
| C20 | C21 | C22 | C23 | 64.6° | 50.6° |
| C20 | C21 | C22 | C42 | 64.5° | 74.0° |
| C20 | C21 | C22 | H22 | 176.6° | 168.2° |
| H201 | C20 | C21 | C22 | 62.0° | 172.7° |
| H201 | C20 | C21 | H21 | 58.1° | 64.7° |
| H202 | C20 | C21 | C22 | 177.2° | 70.4° |
| H202 | C20 | C21 | H21 | 62.7° | 52.2° |
| C21 | C22 | C23 | C42 | 125.2° | 123.2° |
| C21 | C22 | C23 | H22 | 123.4° | 118.4° |
| C21 | C22 | C42 | H22 | 122.5° | 118.8° |
| C21 | C22 | C23 | C24 | 179.1° | 176.9° |
| C21 | C22 | C23 | H23 | 53.7° | 64.0° |
| C21 | C22 | C42 | H421 | 132.5° | 39.1° |
| C21 | C22 | C42 | H422 | 12.5° | 80.9° |
| C21 | C22 | C42 | H423 | 107.5° | 159.1° |
| H21 | C21 | C22 | C23 | 175.5° | 172.8° |
| H21 | C21 | C22 | C42 | 55.5° | 48.2° |
| H21 | C21 | C22 | H22 | 56.6° | 69.6° |
| C23 | C22 | C42 | H22 | 117.4° | 118.6° |
| C22 | C23 | C24 | H23 | 122.2° | 120.9° |
| C22 | C23 | C24 | C25 | 82.0° | 179.1° |
| C22 | C23 | C24 | H241 | 158.0° | 60.7° |
| C22 | C23 | C24 | H242 | 37.0° | 55.9° |
| C23 | C22 | C42 | H421 | 12.4° | 83.4° |
| C23 | C22 | C42 | H422 | 107.6° | 156.6° |
| C23 | C22 | C42 | H423 | 132.4° | 36.6° |
| C42 | C22 | C23 | C24 | 54.0° | 53.7° |
| C42 | C22 | C23 | H23 | 178.9° | 172.9° |
| C22 | C42 | H421 | H422 | 120.0° | 121.3° |
| C22 | C42 | H421 | H423 | 120.0° | 121.3° |
| C22 | C42 | H422 | H423 | 120.0° | 121.3° |
| H22 | C22 | C23 | C24 | 57.5° | 64.7° |
| H22 | C22 | C23 | H23 | 69.7° | 54.4° |
| H22 | C22 | C42 | H421 | 105.0° | 157.9° |
| H22 | C22 | C42 | H422 | 135.0° | 37.9° |
| H22 | C22 | C42 | H423 | 15.0° | 82.1° |
| C23 | C24 | C25 | H241 | 120.0° | 120.4° |
| C23 | C24 | C25 | H242 | 119.0° | 121.7° |
| C23 | C24 | H241 | H242 | 119.0° | 117.8° |
| C23 | C24 | C25 | C26 | 93.9° | 119.6° |
| C23 | C24 | C25 | H25 | 86.1° | 61.8° |
| H23 | C23 | C24 | C25 | 40.3° | 60.0° |
| H23 | C23 | C24 | H241 | 79.7° | 60.3° |
| H23 | C23 | C24 | H242 | 159.2° | 176.9° |
| C25 | C24 | H241 | H242 | 119.0° | 120.6° |
| C24 | C25 | C26 | H25 | 180.0° | 178.6° |
| C24 | C25 | C26 | C27 | 165.2° | 179.2° |
| C24 | C25 | C26 | H26 | 14.8° | 0.3° |
| H241 | C24 | C25 | C26 | 26.1° | 120.0° |
| H241 | C24 | C25 | H25 | 153.9° | 58.6° |
| H242 | C24 | C25 | C26 | 147.1° | 2.1° |
| H242 | C24 | C25 | H25 | 32.9° | 176.5° |
| C25 | C26 | C27 | H26 | 180.0° | 179.0° |
| C25 | C26 | C27 | C28 | 179.8° | 178.9° |
| H25 | C25 | C26 | C27 | 14.8° | 0.7° |
| H25 | C25 | C26 | H26 | 165.2° | 178.3° |
| C26 | C27 | C28 | H28 | 0.1° | 0.0° |
| H26 | C26 | C27 | C28 | 0.2° | 0.1° |
| C29 | C30 | C31 | C41 | 118.4° | 125.7° |
| C29 | C30 | C31 | H30 | 123.2° | 123.0° |
| C29 | C30 | C41 | H30 | 123.3° | 120.5° |
| C29 | C30 | C31 | C32 | 61.7° | 62.3° |
| C29 | C30 | C31 | H311 | 178.3° | 60.0° |
| C29 | C30 | C31 | H312 | 60.0° | 176.4° |
| C29 | C30 | C41 | H411 | 2.7° | 115.6° |
| C29 | C30 | C41 | H412 | 117.2° | 3.9° |
| C29 | C30 | C41 | H413 | 122.8° | 124.5° |
| C31 | C30 | C41 | H30 | 120.1° | 112.2° |
| C30 | C31 | C32 | H311 | 120.0° | 123.2° |
| C30 | C31 | C32 | H312 | 121.7° | 121.7° |
| C30 | C31 | H311 | H312 | 121.8° | 118.3° |
| C30 | C31 | C32 | N3 | 4.1° | 59.6° |
| C30 | C31 | C32 | H321 | 124.1° | 60.0° |
| C30 | C31 | C32 | H322 | 122.8° | 178.0° |
| C31 | C30 | C41 | H411 | 119.4° | 11.7° |
| C31 | C30 | C41 | H412 | 0.6° | 131.2° |
| C31 | C30 | C41 | H413 | 120.6° | 108.2° |
| C41 | C30 | C31 | C32 | 179.9° | 171.9° |
| C41 | C30 | C31 | H311 | 59.9° | 65.7° |
| C41 | C30 | C31 | H312 | 58.5° | 50.7° |
| C30 | C41 | H411 | H412 | 120.0° | 121.6° |
| C30 | C41 | H411 | H413 | 120.0° | 122.6° |
| C30 | C41 | H412 | H413 | 120.0° | 123.3° |
| H30 | C30 | C31 | C32 | 61.5° | 60.6° |
| H30 | C30 | C31 | H311 | 58.5° | 177.0° |
| H30 | C30 | C31 | H312 | 176.8° | 60.6° |
| H30 | C30 | C41 | H411 | 120.5° | 124.0° |
| H30 | C30 | C41 | H412 | 119.5° | 116.6° |
| H30 | C30 | C41 | H413 | 0.5° | 4.1° |
| C32 | C31 | H311 | H312 | 121.8° | 116.4° |
| C31 | C32 | N3 | H321 | 120.0° | 119.9° |
| C31 | C32 | N3 | H322 | 126.9° | 123.5° |
| C31 | C32 | H321 | H322 | 132.5° | 120.7° |
| C31 | C32 | N3 | C33 | 90.0° | 89.9° |
| C31 | C32 | N3 | HN3 | 90.0° | 87.3° |
| H311 | C31 | C32 | N3 | 115.9° | 177.2° |
| H311 | C31 | C32 | H321 | 4.1° | 63.2° |
| H311 | C31 | C32 | H322 | 117.2° | 54.7° |
| H312 | C31 | C32 | N3 | 125.8° | 62.2° |
| H312 | C31 | C32 | H321 | 114.3° | 178.3° |
| H312 | C31 | C32 | H322 | 1.1° | 60.3° |
| N3 | C32 | H321 | H322 | 132.5° | 118.3° |
| C32 | N3 | C33 | C34 | 90.0° | 179.0° |
| C32 | N3 | C33 | HN3 | 90.0° | 177.2° |
| C32 | N3 | C33 | O12 | 90.0° | 0.0° |
| H321 | C32 | N3 | C33 | 90.0° | 150.1° |
| H321 | C32 | N3 | HN3 | 90.0° | 32.6° |
| H322 | C32 | N3 | C33 | 90.0° | 33.5° |
| H322 | C32 | N3 | HN3 | 90.0° | 149.2° |
| H411 | C41 | H412 | H413 | 120.0° | 115.9° |
| H421 | C42 | H422 | H423 | 120.0° | 117.4° |
| H431 | C43 | H432 | H433 | 120.0° | 117.4° |
| H441 | C44 | H442 | H443 | 120.0° | 117.3° |
| H451 | C45 | H452 | H453 | 120.0° | 120.1° |
| H461 | C46 | H462 | H463 | 120.0° | 116.0° |
| H471 | C47 | H472 | H473 | 119.9° | 115.9° |
| H481 | C48 | H482 | H483 | 120.0° | 116.4° |
| H491 | C49 | H492 | H493 | 120.0° | 115.7° |
| H501 | C50 | H502 | H503 | 120.0° | 115.8° |
| C34 | C33 | N3 | O12 | 90.0° | 179.1° |
| C33 | C34 | C35 | O13 | 90.0° | 120.5° |
| C33 | C34 | C35 | H34 | 90.0° | 120.5° |
| C33 | C34 | O13 | H34 | 90.0° | 117.0° |
| C33 | C34 | C35 | C36 | 90.0° | 56.4° |
| C33 | C34 | C35 | O14 | 90.0° | 64.4° |
| C33 | C34 | C35 | H35 | 90.0° | 180.0° |
| C34 | C33 | N3 | HN3 | 90.0° | 1.8° |
| C33 | C34 | O13 | HO13 | 90.0° | 112.9° |
| N3 | C33 | C34 | C35 | 90.0° | 93.0° |
| N3 | C33 | C34 | O13 | 90.0° | 146.0° |
| N3 | C33 | C34 | H34 | 90.0° | 29.1° |
| O12 | C33 | C34 | C35 | 90.0° | 87.9° |
| O12 | C33 | C34 | O13 | 90.0° | 33.1° |
| O12 | C33 | C34 | H34 | 90.0° | 150.0° |
| O12 | C33 | N3 | HN3 | 90.0° | 177.2° |
| C35 | C34 | O13 | H34 | 90.0° | 120.7° |
| C34 | C35 | C36 | O14 | 90.0° | 120.8° |
| C34 | C35 | C36 | H35 | 90.0° | 123.3° |
| C34 | C35 | O14 | H35 | 90.0° | 117.5° |
| C34 | C35 | C36 | C37 | 90.0° | 176.6° |
| C34 | C35 | C36 | N4 | 90.0° | 61.3° |
| C34 | C35 | C36 | H36 | 90.0° | 58.2° |
| C35 | C34 | O13 | HO13 | 90.0° | 9.4° |
| C34 | C35 | O14 | HO14 | 90.0° | 3.2° |
| O13 | C34 | C35 | C36 | 90.0° | 176.9° |
| O13 | C34 | C35 | O14 | 90.0° | 56.1° |
| O13 | C34 | C35 | H35 | 90.0° | 59.5° |
| H34 | C34 | C35 | C36 | 90.0° | 64.2° |
| H34 | C34 | C35 | O14 | 90.0° | 175.1° |
| H34 | C34 | C35 | H35 | 90.0° | 59.5° |
| H34 | C34 | O13 | HO13 | 90.0° | 130.1° |
| C36 | C35 | O14 | H35 | 90.0° | 118.0° |
| C35 | C36 | C37 | N4 | 90.0° | 123.2° |
| C35 | C36 | C37 | H36 | 90.0° | 120.1° |
| C35 | C36 | N4 | H36 | 90.0° | 120.2° |
| C35 | C36 | C37 | O15 | 90.0° | 59.7° |
| C35 | C36 | C37 | H371 | 90.0° | 60.0° |
| C35 | C36 | C37 | H372 | 90.0° | 178.8° |
| C35 | C36 | N4 | C39 | 90.0° | 179.9° |
| C35 | C36 | N4 | C40 | 90.0° | 57.4° |
| C36 | C35 | O14 | HO14 | 90.0° | 127.6° |
| O14 | C35 | C36 | C37 | 90.0° | 55.8° |
| O14 | C35 | C36 | N4 | 90.0° | 177.8° |
| O14 | C35 | C36 | H36 | 90.0° | 62.7° |
| H35 | C35 | C36 | C37 | 90.0° | 60.1° |
| H35 | C35 | C36 | N4 | 90.0° | 62.0° |
| H35 | C35 | C36 | H36 | 90.0° | 178.5° |
| H35 | C35 | O14 | HO14 | 90.0° | 114.4° |
| C37 | C36 | N4 | H36 | 90.0° | 115.6° |
| C36 | C37 | O15 | H371 | 90.0° | 121.4° |
| C36 | C37 | O15 | H372 | 90.0° | 123.2° |
| C36 | C37 | H371 | H372 | 90.0° | 121.5° |
| C36 | C37 | O15 | C38 | 90.0° | 178.6° |
| C37 | C36 | N4 | C39 | 90.0° | 55.7° |
| C37 | C36 | N4 | C40 | 90.0° | 66.8° |
| N4 | C36 | C37 | O15 | 90.0° | 177.1° |
| N4 | C36 | C37 | H371 | 90.0° | 63.2° |
| N4 | C36 | C37 | H372 | 90.0° | 55.6° |
| C36 | N4 | C39 | C40 | 90.0° | 122.4° |
| C36 | N4 | C39 | H391 | 90.0° | 28.3° |
| C36 | N4 | C39 | H392 | 90.0° | 91.7° |
| C36 | N4 | C39 | H393 | 90.0° | 148.4° |
| C36 | N4 | C40 | H401 | 90.0° | 161.8° |
| C36 | N4 | C40 | H402 | 90.0° | 78.1° |
| C36 | N4 | C40 | H403 | 90.0° | 41.8° |
| H36 | C36 | C37 | O15 | 90.0° | 60.4° |
| H36 | C36 | C37 | H371 | 90.0° | 179.9° |
| H36 | C36 | C37 | H372 | 90.0° | 61.1° |
| H36 | C36 | N4 | C39 | 90.0° | 59.9° |
| H36 | C36 | N4 | C40 | 90.0° | 177.5° |
| O15 | C37 | H371 | H372 | 90.0° | 116.3° |
| C37 | O15 | C38 | H381 | 90.0° | 59.9° |
| C37 | O15 | C38 | H382 | 90.0° | 60.9° |
| C37 | O15 | C38 | H383 | 90.0° | 179.4° |
| H371 | C37 | O15 | C38 | 90.0° | 60.0° |
| H372 | C37 | O15 | C38 | 90.0° | 55.3° |
| O15 | C38 | H381 | H382 | 90.0° | 120.5° |
| O15 | C38 | H381 | H383 | 90.0° | 119.4° |
| O15 | C38 | H382 | H383 | 90.0° | 119.4° |
| H381 | C38 | H382 | H383 | 90.0° | 120.1° |
| N4 | C39 | H391 | H392 | 90.0° | 120.9° |
| N4 | C39 | H391 | H393 | 90.0° | 120.9° |
| N4 | C39 | H392 | H393 | 90.0° | 120.9° |
| C39 | N4 | C40 | H401 | 90.0° | 75.8° |
| C39 | N4 | C40 | H402 | 90.0° | 44.2° |
| C39 | N4 | C40 | H403 | 90.0° | 164.2° |
| H391 | C39 | H392 | H393 | 90.0° | 118.3° |
| H391 | C39 | N4 | C40 | 90.0° | 150.7° |
| H392 | C39 | N4 | C40 | 90.0° | 30.7° |
| H393 | C39 | N4 | C40 | 90.0° | 89.2° |
| N4 | C40 | H401 | H402 | 90.0° | 120.9° |
| N4 | C40 | H401 | H403 | 90.0° | 120.8° |
| N4 | C40 | H402 | H403 | 90.0° | 120.9° |
| H401 | C40 | H402 | H403 | 90.0° | 118.3° |
