XFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N3 | sing | 1.47Å | 1.48Å | |
| C2 | C35 | sing | 1.51Å | 1.52Å | |
| N3 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | O6 | sing | 1.43Å | 1.43Å | |
| C5 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | N15 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.37Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C16 | C18 | sing | 1.48Å | 1.48Å | |
| C18 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | N24 | sing | 1.40Å | 1.44Å | |
| N24 | C25 | sing | 1.40Å | 1.43Å | |
| N24 | S31 | sing | 1.66Å | 1.69Å | |
| C25 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| S31 | C32 | sing | 1.81Å | 1.77Å | |
| S31 | O33 | doub | 1.42Å | 1.44Å | |
| S31 | O34 | doub | 1.42Å | 1.44Å | |
| C35 | O36 | doub | 1.21Å | 1.23Å | |
| C35 | N37 | sing | 1.35Å | 1.38Å | |
| N37 | C38 | sing | 1.46Å | 1.47Å | |
| C38 | C39 | sing | 1.53Å | 1.51Å | |
| C38 | C43 | sing | 1.53Å | 1.51Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| N37 | H37 | sing | 0.97Å | 1.00Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 110.9° | 109.5° |
| C1 | C2 | C35 | 110.4° | 109.4° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.4° |
| C1 | C2 | H2 | 108.1° | 109.5° |
| N3 | C2 | C35 | 110.3° | 109.5° |
| C2 | N3 | C4 | 113.1° | 111.0° |
| N3 | C2 | H2 | 108.3° | 109.5° |
| C2 | N3 | H3 | 108.3° | 111.0° |
| C2 | C35 | O36 | 123.9° | 120.0° |
| C2 | C35 | N37 | 112.9° | 120.0° |
| C35 | C2 | H2 | 108.8° | 109.5° |
| N3 | C4 | C5 | 108.6° | 109.4° |
| C4 | N3 | H3 | 108.3° | 111.0° |
| N3 | C4 | H41C | 109.7° | 109.5° |
| N3 | C4 | H42C | 110.0° | 109.5° |
| C4 | C5 | O6 | 105.3° | 109.5° |
| C4 | C5 | C7 | 112.2° | 109.4° |
| C5 | C4 | H41C | 109.8° | 109.4° |
| C5 | C4 | H42C | 109.9° | 109.5° |
| C4 | C5 | H5 | 111.4° | 109.5° |
| O6 | C5 | C7 | 112.0° | 109.4° |
| O6 | C5 | H5 | 111.6° | 109.5° |
| C5 | O6 | H6 | 109.5° | 114.1° |
| C5 | C7 | C8 | 112.8° | 109.5° |
| C5 | C7 | N15 | 110.6° | 109.5° |
| C7 | C5 | H5 | 104.6° | 109.5° |
| C5 | C7 | H7 | 106.5° | 109.5° |
| C8 | C7 | N15 | 109.9° | 109.5° |
| C7 | C8 | C9 | 112.4° | 109.5° |
| C8 | C7 | H7 | 107.2° | 109.5° |
| C7 | C8 | H81C | 108.5° | 109.5° |
| C7 | C8 | H82C | 107.9° | 109.5° |
| C7 | N15 | C16 | 120.9° | 120.0° |
| N15 | C7 | H7 | 109.7° | 109.4° |
| C7 | N15 | H15 | 119.5° | 120.0° |
| C8 | C9 | C10 | 121.7° | 120.0° |
| C8 | C9 | C14 | 119.3° | 120.0° |
| C9 | C8 | H81C | 108.5° | 109.5° |
| C9 | C8 | H82C | 107.9° | 109.5° |
| C10 | C9 | C14 | 119.0° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.1° |
| C9 | C14 | C13 | 120.8° | 120.0° |
| C9 | C14 | H14 | 119.6° | 119.9° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.1° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| N15 | C16 | O17 | 124.3° | 120.0° |
| N15 | C16 | C18 | 113.5° | 120.0° |
| C16 | N15 | H15 | 119.5° | 120.0° |
| O17 | C16 | C18 | 122.2° | 120.0° |
| C16 | C18 | C19 | 120.2° | 120.1° |
| C16 | C18 | C23 | 119.3° | 120.1° |
| C19 | C18 | C23 | 120.5° | 119.8° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C18 | C23 | C22 | 119.3° | 119.8° |
| C18 | C23 | H23 | 120.4° | 120.1° |
| C19 | C20 | C21 | 120.0° | 120.2° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| C20 | C21 | C22 | 119.0° | 120.2° |
| C21 | C20 | H20 | 120.0° | 119.9° |
| C20 | C21 | H21 | 120.5° | 119.9° |
| C21 | C22 | C23 | 121.1° | 120.0° |
| C21 | C22 | N24 | 121.6° | 120.0° |
| C22 | C21 | H21 | 120.5° | 119.9° |
| C23 | C22 | N24 | 117.3° | 120.0° |
| C22 | C23 | H23 | 120.4° | 120.1° |
| C22 | N24 | C25 | 118.0° | 120.0° |
| C22 | N24 | S31 | 122.4° | 120.0° |
| C25 | N24 | S31 | 117.7° | 120.0° |
| N24 | C25 | C26 | 118.8° | 120.1° |
| N24 | C25 | C30 | 118.9° | 120.1° |
| N24 | S31 | C32 | 103.2° | 104.5° |
| N24 | S31 | O33 | 108.0° | 104.3° |
| N24 | S31 | O34 | 108.5° | 104.2° |
| C26 | C25 | C30 | 122.3° | 119.8° |
| C25 | C26 | C27 | 118.2° | 119.9° |
| C25 | C26 | H26 | 120.9° | 120.0° |
| C25 | C30 | C29 | 118.7° | 119.9° |
| C25 | C30 | H30 | 120.6° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C27 | C26 | H26 | 120.9° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C27 | C28 | C29 | 121.1° | 120.2° |
| C28 | C27 | H27 | 120.0° | 120.0° |
| C27 | C28 | H28 | 119.5° | 119.9° |
| C28 | C29 | C30 | 119.7° | 120.1° |
| C29 | C28 | H28 | 119.5° | 119.9° |
| C28 | C29 | H29 | 120.1° | 120.0° |
| C29 | C30 | H30 | 120.7° | 120.0° |
| C30 | C29 | H29 | 120.2° | 119.9° |
| C32 | S31 | O33 | 107.4° | 110.6° |
| C32 | S31 | O34 | 106.0° | 110.5° |
| S31 | C32 | H321 | 109.5° | 109.5° |
| S31 | C32 | H322 | 109.5° | 109.5° |
| S31 | C32 | H323 | 109.5° | 109.5° |
| O33 | S31 | O34 | 122.1° | 121.0° |
| O36 | C35 | N37 | 123.1° | 120.0° |
| C35 | N37 | C38 | 119.5° | 120.0° |
| C35 | N37 | H37 | 120.2° | 120.0° |
| N37 | C38 | C39 | 108.8° | 109.5° |
| N37 | C38 | C43 | 111.6° | 109.5° |
| C38 | N37 | H37 | 120.3° | 120.0° |
| N37 | C38 | H38 | 108.2° | 109.5° |
| C39 | C38 | C43 | 108.5° | 109.4° |
| C38 | C39 | C40 | 112.8° | 109.5° |
| C39 | C38 | H38 | 111.3° | 109.5° |
| C38 | C39 | H391 | 108.4° | 109.4° |
| C38 | C39 | H392 | 107.7° | 109.5° |
| C38 | C43 | C42 | 109.7° | 109.5° |
| C43 | C38 | H38 | 108.5° | 109.4° |
| C38 | C43 | H431 | 109.4° | 109.5° |
| C38 | C43 | H432 | 109.4° | 109.5° |
| C39 | C40 | C41 | 110.0° | 109.4° |
| C40 | C39 | H391 | 108.4° | 109.5° |
| C40 | C39 | H392 | 107.7° | 109.5° |
| C39 | C40 | H401 | 109.3° | 109.4° |
| C39 | C40 | H402 | 109.2° | 109.5° |
| C40 | C41 | C42 | 108.6° | 109.5° |
| C41 | C40 | H401 | 109.3° | 109.5° |
| C41 | C40 | H402 | 109.2° | 109.5° |
| C40 | C41 | H411 | 109.8° | 109.5° |
| C40 | C41 | H412 | 110.0° | 109.5° |
| C41 | C42 | C43 | 110.2° | 109.5° |
| C42 | C41 | H411 | 109.7° | 109.4° |
| C42 | C41 | H412 | 109.9° | 109.4° |
| C41 | C42 | H421 | 109.2° | 109.4° |
| C41 | C42 | H422 | 109.1° | 109.5° |
| C42 | C43 | H431 | 109.4° | 109.4° |
| C42 | C43 | H432 | 109.3° | 109.4° |
| C43 | C42 | H421 | 109.3° | 109.5° |
| C43 | C42 | H422 | 109.1° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H41C | C4 | H42C | 108.8° | 109.5° |
| H81C | C8 | H82C | 111.8° | 109.4° |
| H321 | C32 | H322 | 109.4° | 109.5° |
| H321 | C32 | H323 | 109.5° | 109.4° |
| H322 | C32 | H323 | 109.5° | 109.5° |
| H391 | C39 | H392 | 112.0° | 109.4° |
| H431 | C43 | H432 | 109.6° | 109.5° |
| H401 | C40 | H402 | 109.9° | 109.5° |
| H411 | C41 | H412 | 108.8° | 109.5° |
| H421 | C42 | H422 | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C35 | 122.6° | 120.0° |
| C1 | C2 | N3 | H2 | 118.5° | 120.0° |
| C1 | C2 | C35 | H2 | 118.5° | 120.0° |
| C1 | C2 | N3 | C4 | 65.9° | 85.0° |
| C1 | C2 | C35 | O36 | 20.8° | 120.0° |
| C1 | C2 | C35 | N37 | 158.4° | 60.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.1° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 119.9° |
| C1 | C2 | N3 | H3 | 54.1° | 151.0° |
| N3 | C2 | C35 | H2 | 118.6° | 120.0° |
| C2 | N3 | C4 | H3 | 120.0° | 123.9° |
| C2 | N3 | C4 | C5 | 157.7° | 180.0° |
| N3 | C2 | C35 | O36 | 102.1° | 0.0° |
| N3 | C2 | C35 | N37 | 78.7° | 180.0° |
| N3 | C2 | C1 | H11C | 109.2° | 60.0° |
| N3 | C2 | C1 | H12C | 130.8° | 179.9° |
| N3 | C2 | C1 | H13C | 10.8° | 60.0° |
| C2 | N3 | C4 | H41C | 37.7° | 60.0° |
| C2 | N3 | C4 | H42C | 82.0° | 60.0° |
| C35 | C2 | N3 | C4 | 56.7° | 155.0° |
| C2 | C35 | O36 | N37 | 179.2° | 180.0° |
| C2 | C35 | N37 | C38 | 178.5° | 180.0° |
| C35 | C2 | C1 | H11C | 13.4° | 60.0° |
| C35 | C2 | C1 | H12C | 106.6° | 60.0° |
| C35 | C2 | C1 | H13C | 133.3° | 180.0° |
| C35 | C2 | N3 | H3 | 176.7° | 31.0° |
| C2 | C35 | N37 | H37 | 1.5° | 0.0° |
| N3 | C4 | C5 | H41C | 120.0° | 120.0° |
| N3 | C4 | C5 | H42C | 120.3° | 120.0° |
| N3 | C4 | C5 | O6 | 57.1° | 65.1° |
| N3 | C4 | C5 | C7 | 179.1° | 175.0° |
| C4 | N3 | C2 | H2 | 175.6° | 35.0° |
| N3 | C4 | H41C | H42C | 120.4° | 120.0° |
| N3 | C4 | C5 | H5 | 64.0° | 55.0° |
| C4 | C5 | O6 | C7 | 122.1° | 119.9° |
| C4 | C5 | O6 | H5 | 121.0° | 120.0° |
| C4 | C5 | C7 | H5 | 120.9° | 120.0° |
| C4 | C5 | C7 | C8 | 169.1° | 65.0° |
| C4 | C5 | C7 | N15 | 67.3° | 175.0° |
| C5 | C4 | N3 | H3 | 82.3° | 56.0° |
| C5 | C4 | H41C | H42C | 120.3° | 120.0° |
| C4 | C5 | O6 | H6 | 28.3° | 59.9° |
| C4 | C5 | C7 | H7 | 51.7° | 55.1° |
| O6 | C5 | C7 | H5 | 121.0° | 120.1° |
| O6 | C5 | C7 | C8 | 51.0° | 55.0° |
| O6 | C5 | C7 | N15 | 174.5° | 65.0° |
| O6 | C5 | C4 | H41C | 62.9° | 54.9° |
| O6 | C5 | C4 | H42C | 177.5° | 174.9° |
| O6 | C5 | C7 | H7 | 66.4° | 175.0° |
| C5 | C7 | C8 | N15 | 123.9° | 120.0° |
| C5 | C7 | C8 | H7 | 117.0° | 120.0° |
| C5 | C7 | N15 | H7 | 117.2° | 120.0° |
| C5 | C7 | C8 | C9 | 168.8° | 175.0° |
| C5 | C7 | N15 | C16 | 103.7° | 155.0° |
| C7 | C5 | C4 | H41C | 59.2° | 65.0° |
| C7 | C5 | C4 | H42C | 60.5° | 55.0° |
| C7 | C5 | O6 | H6 | 150.4° | 60.0° |
| C5 | C7 | C8 | H81C | 48.8° | 65.0° |
| C5 | C7 | C8 | H82C | 72.4° | 54.9° |
| C5 | C7 | N15 | H15 | 76.3° | 25.0° |
| C8 | C7 | N15 | H7 | 117.6° | 120.0° |
| C7 | C8 | C9 | H81C | 120.0° | 120.0° |
| C7 | C8 | C9 | H82C | 118.8° | 120.0° |
| C7 | C8 | C9 | C10 | 54.1° | 90.0° |
| C7 | C8 | C9 | C14 | 125.9° | 90.3° |
| C8 | C7 | N15 | C16 | 131.1° | 85.0° |
| C8 | C7 | C5 | H5 | 70.0° | 175.0° |
| C7 | C8 | H81C | H82C | 118.8° | 120.0° |
| C8 | C7 | N15 | H15 | 48.9° | 95.0° |
| N15 | C7 | C8 | C9 | 44.9° | 65.0° |
| C7 | N15 | C16 | H15 | 180.0° | 180.0° |
| C7 | N15 | C16 | O17 | 11.0° | 0.0° |
| C7 | N15 | C16 | C18 | 169.0° | 180.0° |
| N15 | C7 | C5 | H5 | 53.5° | 55.0° |
| N15 | C7 | C8 | H81C | 75.1° | 55.0° |
| N15 | C7 | C8 | H82C | 163.7° | 174.9° |
| C8 | C9 | C10 | C14 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C14 | C13 | 179.8° | 179.8° |
| C9 | C8 | C7 | H7 | 74.2° | 55.0° |
| C9 | C8 | H81C | H82C | 118.8° | 120.0° |
| C8 | C9 | C10 | H10 | 0.2° | 0.0° |
| C8 | C9 | C14 | H14 | 0.2° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.5° |
| C10 | C9 | C8 | H81C | 174.1° | 30.0° |
| C10 | C9 | C8 | H82C | 64.7° | 150.0° |
| C10 | C9 | C14 | H14 | 179.8° | 179.7° |
| C9 | C10 | C11 | H11 | 179.8° | 179.9° |
| C14 | C9 | C10 | C11 | 0.3° | 0.3° |
| C9 | C14 | C13 | C12 | 0.0° | 0.5° |
| C9 | C14 | C13 | H14 | 180.0° | 179.8° |
| C14 | C9 | C8 | H81C | 5.9° | 149.7° |
| C14 | C9 | C8 | H82C | 115.3° | 29.8° |
| C14 | C9 | C10 | H10 | 179.8° | 179.8° |
| C9 | C14 | C13 | H13 | 179.9° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.2° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 180.0° | 179.8° |
| N15 | C16 | O17 | C18 | 180.0° | 180.0° |
| N15 | C16 | C18 | C19 | 38.3° | 0.0° |
| N15 | C16 | C18 | C23 | 141.2° | 179.7° |
| C16 | N15 | C7 | H7 | 13.5° | 35.0° |
| O17 | C16 | C18 | C19 | 141.7° | 180.0° |
| O17 | C16 | C18 | C23 | 38.8° | 0.3° |
| O17 | C16 | N15 | H15 | 169.0° | 180.0° |
| C16 | C18 | C19 | C23 | 179.5° | 179.7° |
| C16 | C18 | C19 | C20 | 179.3° | 180.0° |
| C16 | C18 | C23 | C22 | 179.7° | 179.7° |
| C18 | C16 | N15 | H15 | 11.0° | 0.0° |
| C16 | C18 | C19 | H19 | 0.7° | 0.0° |
| C16 | C18 | C23 | H23 | 0.3° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C18 | C23 | C22 | 0.2° | 0.5° |
| C19 | C18 | C23 | H23 | 179.8° | 179.7° |
| C18 | C19 | C20 | H20 | 179.6° | 179.9° |
| C23 | C18 | C19 | C20 | 0.2° | 0.3° |
| C18 | C23 | C22 | C21 | 0.4° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C18 | C23 | C22 | N24 | 179.5° | 179.7° |
| C23 | C18 | C19 | H19 | 179.8° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.2° |
| C20 | C21 | C22 | N24 | 179.7° | 180.0° |
| C21 | C20 | C19 | H19 | 179.6° | 180.0° |
| C21 | C22 | C23 | N24 | 179.9° | 179.7° |
| C21 | C22 | N24 | C25 | 124.6° | 155.0° |
| C21 | C22 | N24 | S31 | 39.1° | 25.0° |
| C21 | C22 | C23 | H23 | 179.6° | 179.8° |
| C22 | C21 | C20 | H20 | 179.8° | 179.9° |
| C23 | C22 | N24 | C25 | 55.3° | 24.8° |
| C23 | C22 | N24 | S31 | 140.9° | 155.3° |
| C23 | C22 | C21 | H21 | 179.8° | 179.7° |
| C22 | N24 | C25 | S31 | 164.5° | 180.0° |
| C22 | N24 | C25 | C26 | 64.9° | 116.3° |
| C22 | N24 | C25 | C30 | 114.8° | 63.9° |
| C22 | N24 | S31 | C32 | 94.4° | 84.4° |
| C22 | N24 | S31 | O33 | 19.1° | 159.5° |
| C22 | N24 | S31 | O34 | 153.4° | 31.7° |
| N24 | C22 | C23 | H23 | 0.5° | 0.0° |
| N24 | C22 | C21 | H21 | 0.3° | 0.0° |
| N24 | C25 | C26 | C30 | 179.7° | 179.8° |
| N24 | C25 | C26 | C27 | 179.5° | 180.0° |
| N24 | C25 | C30 | C29 | 179.8° | 179.7° |
| C25 | N24 | S31 | C32 | 69.3° | 95.6° |
| C25 | N24 | S31 | O33 | 177.1° | 20.6° |
| C25 | N24 | S31 | O34 | 42.8° | 148.4° |
| N24 | C25 | C26 | H26 | 0.5° | 0.0° |
| N24 | C25 | C30 | H30 | 0.2° | 0.1° |
| S31 | N24 | C25 | C26 | 99.6° | 63.7° |
| S31 | N24 | C25 | C30 | 80.7° | 116.1° |
| N24 | S31 | C32 | O33 | 114.0° | 111.7° |
| N24 | S31 | C32 | O34 | 114.0° | 111.6° |
| N24 | S31 | O33 | O34 | 126.8° | 116.7° |
| N24 | S31 | C32 | H321 | 31.2° | 51.6° |
| N24 | S31 | C32 | H322 | 88.8° | 171.6° |
| N24 | S31 | C32 | H323 | 151.2° | 68.3° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.5° | 0.0° |
| C26 | C25 | C30 | C29 | 0.2° | 0.5° |
| C26 | C25 | C30 | H30 | 179.8° | 179.7° |
| C25 | C26 | C27 | H27 | 179.5° | 180.0° |
| C30 | C25 | C26 | C27 | 0.1° | 0.2° |
| C25 | C30 | C29 | C28 | 0.1° | 0.6° |
| C25 | C30 | C29 | H30 | 180.0° | 179.8° |
| C30 | C25 | C26 | H26 | 179.9° | 179.8° |
| C25 | C30 | C29 | H29 | 179.8° | 179.8° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.5° | 0.1° |
| C26 | C27 | C28 | H28 | 179.5° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.2° | 0.4° |
| C28 | C27 | C26 | H26 | 179.5° | 180.0° |
| C27 | C28 | C29 | H29 | 179.8° | 180.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.6° |
| C28 | C29 | C30 | H30 | 179.9° | 179.6° |
| C29 | C28 | C27 | H27 | 179.5° | 179.9° |
| C30 | C29 | C28 | H28 | 179.8° | 179.7° |
| C32 | S31 | O33 | O34 | 122.5° | 131.5° |
| S31 | C32 | H321 | H322 | 120.0° | 120.0° |
| S31 | C32 | H321 | H323 | 120.0° | 120.0° |
| S31 | C32 | H322 | H323 | 120.0° | 120.1° |
| O33 | S31 | C32 | H321 | 82.8° | 60.1° |
| O33 | S31 | C32 | H322 | 157.2° | 59.9° |
| O33 | S31 | C32 | H323 | 37.2° | 180.0° |
| O34 | S31 | C32 | H321 | 145.2° | 163.2° |
| O34 | S31 | C32 | H322 | 25.2° | 76.8° |
| O34 | S31 | C32 | H323 | 94.8° | 43.3° |
| O36 | C35 | N37 | C38 | 2.2° | 0.0° |
| O36 | C35 | C2 | H2 | 139.4° | 120.0° |
| O36 | C35 | N37 | H37 | 177.8° | 180.0° |
| C35 | N37 | C38 | H37 | 180.0° | 179.9° |
| C35 | N37 | C38 | C39 | 137.9° | 155.1° |
| C35 | N37 | C38 | C43 | 102.5° | 85.0° |
| N37 | C35 | C2 | H2 | 39.9° | 60.0° |
| C35 | N37 | C38 | H38 | 16.8° | 35.0° |
| N37 | C38 | C39 | C43 | 121.6° | 120.0° |
| N37 | C38 | C39 | H38 | 119.1° | 120.1° |
| N37 | C38 | C43 | H38 | 119.1° | 120.0° |
| N37 | C38 | C39 | C40 | 179.0° | 180.0° |
| N37 | C38 | C43 | C42 | 178.5° | 180.0° |
| N37 | C38 | C39 | H391 | 61.0° | 60.0° |
| N37 | C38 | C39 | H392 | 60.4° | 60.0° |
| N37 | C38 | C43 | H431 | 58.5° | 60.0° |
| N37 | C38 | C43 | H432 | 61.6° | 60.0° |
| C39 | C38 | C43 | H38 | 121.1° | 120.0° |
| C38 | C39 | C40 | H391 | 120.0° | 120.0° |
| C38 | C39 | C40 | H392 | 118.6° | 120.0° |
| C38 | C39 | C40 | C41 | 57.3° | 60.0° |
| C39 | C38 | C43 | C42 | 58.7° | 60.0° |
| C39 | C38 | N37 | H37 | 42.1° | 25.0° |
| C38 | C39 | H391 | H392 | 118.6° | 120.0° |
| C39 | C38 | C43 | H431 | 61.4° | 60.0° |
| C39 | C38 | C43 | H432 | 178.6° | 180.0° |
| C38 | C39 | C40 | H401 | 62.6° | 60.0° |
| C38 | C39 | C40 | H402 | 177.1° | 180.0° |
| C43 | C38 | C39 | C40 | 57.4° | 60.0° |
| C38 | C43 | C42 | C41 | 61.8° | 60.0° |
| C38 | C43 | C42 | H431 | 120.0° | 120.0° |
| C38 | C43 | C42 | H432 | 119.9° | 120.0° |
| C43 | C38 | N37 | H37 | 77.5° | 95.0° |
| C43 | C38 | C39 | H391 | 177.4° | 180.0° |
| C43 | C38 | C39 | H392 | 61.2° | 60.1° |
| C38 | C43 | H431 | H432 | 119.9° | 120.0° |
| C38 | C43 | C42 | H421 | 58.2° | 60.0° |
| C38 | C43 | C42 | H422 | 178.5° | 180.0° |
| C39 | C40 | C41 | H401 | 120.0° | 120.0° |
| C39 | C40 | C41 | H402 | 119.8° | 120.0° |
| C39 | C40 | C41 | C42 | 57.0° | 60.0° |
| C40 | C39 | C38 | H38 | 61.9° | 59.9° |
| C40 | C39 | H391 | H392 | 118.7° | 120.0° |
| C39 | C40 | H401 | H402 | 119.8° | 120.0° |
| C39 | C40 | C41 | H411 | 177.0° | 180.0° |
| C39 | C40 | C41 | H412 | 63.3° | 60.0° |
| C40 | C41 | C42 | H411 | 120.0° | 120.0° |
| C40 | C41 | C42 | H412 | 120.3° | 120.0° |
| C40 | C41 | C42 | C43 | 60.3° | 60.0° |
| C41 | C40 | C39 | H391 | 177.3° | 180.0° |
| C41 | C40 | C39 | H392 | 61.3° | 60.0° |
| C41 | C40 | H401 | H402 | 119.8° | 120.0° |
| C40 | C41 | H411 | H412 | 120.4° | 120.1° |
| C40 | C41 | C42 | H421 | 59.7° | 60.0° |
| C40 | C41 | C42 | H422 | 180.0° | 180.0° |
| C41 | C42 | C43 | H421 | 120.0° | 120.0° |
| C41 | C42 | C43 | H422 | 119.7° | 120.0° |
| C41 | C42 | C43 | H431 | 58.2° | 60.0° |
| C41 | C42 | C43 | H432 | 178.2° | 180.0° |
| C42 | C41 | C40 | H401 | 63.0° | 60.0° |
| C42 | C41 | C40 | H402 | 176.8° | 180.0° |
| C42 | C41 | H411 | H412 | 120.3° | 120.0° |
| C41 | C42 | H421 | H422 | 119.7° | 120.0° |
| C42 | C43 | C38 | H38 | 62.4° | 60.0° |
| C42 | C43 | H431 | H432 | 119.9° | 119.9° |
| C43 | C42 | C41 | H411 | 179.7° | 180.0° |
| C43 | C42 | C41 | H412 | 60.0° | 60.0° |
| C43 | C42 | H421 | H422 | 119.7° | 120.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H2 | 132.3° | 180.0° |
| H12C | C1 | C2 | H2 | 12.3° | 59.9° |
| H13C | C1 | C2 | H2 | 107.8° | 60.0° |
| H2 | C2 | N3 | H3 | 64.4° | 89.0° |
| H3 | N3 | C4 | H41C | 157.7° | 176.0° |
| H3 | N3 | C4 | H42C | 38.0° | 63.9° |
| H41C | C4 | C5 | H5 | 176.0° | 175.0° |
| H42C | C4 | C5 | H5 | 56.4° | 65.0° |
| H5 | C5 | O6 | H6 | 92.7° | 180.0° |
| H5 | C5 | C7 | H7 | 172.6° | 64.9° |
| H7 | C7 | C8 | H81C | 165.8° | 175.0° |
| H7 | C7 | C8 | H82C | 44.5° | 65.1° |
| H7 | C7 | N15 | H15 | 166.5° | 145.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H14 | C14 | C13 | H13 | 0.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 0.4° | 0.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| H26 | C26 | C27 | H27 | 0.5° | 0.0° |
| H30 | C30 | C29 | H29 | 0.2° | 0.0° |
| H27 | C27 | C28 | H28 | 0.5° | 0.0° |
| H28 | C28 | C29 | H29 | 0.2° | 0.1° |
| H321 | C32 | H322 | H323 | 120.0° | 119.9° |
| H37 | N37 | C38 | H38 | 163.2° | 145.0° |
| H38 | C38 | C39 | H391 | 58.1° | 60.1° |
| H38 | C38 | C39 | H392 | 179.5° | 180.0° |
| H38 | C38 | C43 | H431 | 177.6° | 180.0° |
| H38 | C38 | C43 | H432 | 57.5° | 60.0° |
| H391 | C39 | C40 | H401 | 57.4° | 60.0° |
| H391 | C39 | C40 | H402 | 62.9° | 60.0° |
| H392 | C39 | C40 | H401 | 178.8° | 180.0° |
| H392 | C39 | C40 | H402 | 58.5° | 60.0° |
| H431 | C43 | C42 | H421 | 178.2° | 180.0° |
| H431 | C43 | C42 | H422 | 61.5° | 59.9° |
| H432 | C43 | C42 | H421 | 61.8° | 60.1° |
| H432 | C43 | C42 | H422 | 58.5° | 60.0° |
| H401 | C40 | C41 | H411 | 57.0° | 60.0° |
| H401 | C40 | C41 | H412 | 176.7° | 179.9° |
| H402 | C40 | C41 | H411 | 63.2° | 60.1° |
| H402 | C40 | C41 | H412 | 56.5° | 60.0° |
| H411 | C41 | C42 | H421 | 60.3° | 60.0° |
| H411 | C41 | C42 | H422 | 60.0° | 60.0° |
| H412 | C41 | C42 | H421 | 179.9° | 180.0° |
| H412 | C41 | C42 | H422 | 59.7° | 60.0° |
