8HB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O45 | P44 | doub | 1.48Å | 1.48Å | |
| O47 | P44 | sing | 1.61Å | 1.53Å | |
| O46 | P44 | sing | 1.61Å | 1.52Å | |
| P44 | O43 | sing | 1.61Å | 1.67Å | |
| O43 | C42 | sing | 1.43Å | 1.44Å | |
| O49 | C48 | sing | 1.43Å | 1.52Å | |
| C42 | C48 | sing | 1.55Å | 1.33Å | |
| C42 | C41 | sing | 1.54Å | 1.60Å | |
| C48 | C50 | sing | 1.55Å | 1.52Å | |
| O1 | P2 | doub | 1.48Å | 1.53Å | |
| C57 | N56 | doub | 1.32Å | 1.36Å | Aromatic |
| C57 | N58 | sing | 1.32Å | 1.36Å | Aromatic |
| N56 | C55 | sing | 1.33Å | 1.36Å | Aromatic |
| N58 | C59 | doub | 1.33Å | 1.33Å | Aromatic |
| C41 | C40 | sing | 1.53Å | 1.54Å | |
| C41 | O61 | sing | 1.44Å | 1.29Å | |
| C55 | N51 | sing | 1.37Å | 1.33Å | Aromatic |
| C55 | C54 | doub | 1.40Å | 1.35Å | Aromatic |
| C40 | O39 | sing | 1.43Å | 1.39Å | |
| C50 | N51 | sing | 1.47Å | 1.33Å | |
| C50 | O61 | sing | 1.44Å | 1.55Å | |
| O39 | P2 | sing | 1.61Å | 1.65Å | |
| P2 | O38 | sing | 1.61Å | 1.49Å | |
| P2 | O3 | sing | 1.61Å | 1.59Å | |
| N51 | C52 | sing | 1.36Å | 1.36Å | Aromatic |
| C59 | C54 | sing | 1.40Å | 1.40Å | Aromatic |
| C59 | N60 | sing | 1.38Å | 1.47Å | |
| C54 | N53 | sing | 1.36Å | 1.36Å | Aromatic |
| O36 | P4 | doub | 1.48Å | 1.49Å | |
| C52 | N53 | doub | 1.30Å | 1.36Å | Aromatic |
| O3 | P4 | sing | 1.61Å | 1.61Å | |
| O37 | P4 | sing | 1.61Å | 1.49Å | |
| P4 | O5 | sing | 1.61Å | 1.66Å | |
| O5 | C6 | sing | 1.43Å | 1.37Å | |
| O11 | C10 | sing | 1.43Å | 1.39Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C10 | C7 | sing | 1.53Å | 1.56Å | |
| C10 | C12 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.55Å | |
| C12 | O35 | doub | 1.21Å | 1.18Å | |
| C12 | N13 | sing | 1.35Å | 1.47Å | |
| N13 | C14 | sing | 1.46Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| O34 | C16 | doub | 1.21Å | 1.18Å | |
| C16 | N17 | sing | 1.35Å | 1.44Å | |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.57Å | |
| C19 | S20 | sing | 1.81Å | 1.83Å | |
| S20 | C21 | sing | 1.81Å | 1.85Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | C23 | sing | 1.51Å | 1.52Å | |
| O33 | C23 | doub | 1.21Å | 1.18Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| O11 | H10 | sing | 0.97Å | 0.95Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| O37 | H38 | sing | 0.97Å | 0.95Å | |
| O38 | H39 | sing | 0.97Å | 0.95Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H43 | sing | 1.09Å | 1.10Å | |
| O46 | H44 | sing | 0.97Å | 0.95Å | |
| O47 | H45 | sing | 0.97Å | 0.95Å | |
| C48 | H46 | sing | 1.09Å | 1.10Å | |
| O49 | H47 | sing | 0.97Å | 0.95Å | |
| C50 | H48 | sing | 1.09Å | 1.10Å | |
| C52 | H49 | sing | 1.08Å | 1.08Å | |
| C57 | H50 | sing | 1.08Å | 1.08Å | |
| N60 | H51 | sing | 0.97Å | 1.00Å | |
| N60 | H52 | sing | 0.97Å | 1.00Å | |
| C23 | OXT | sing | 1.34Å | 1.46Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O45 | P44 | O47 | 115.7° | 109.4° |
| O45 | P44 | O46 | 111.1° | 109.5° |
| O45 | P44 | O43 | 101.6° | 109.5° |
| O47 | P44 | O46 | 111.0° | 109.5° |
| O47 | P44 | O43 | 112.1° | 109.5° |
| P44 | O47 | H45 | 109.5° | 114.0° |
| O46 | P44 | O43 | 104.4° | 109.5° |
| P44 | O46 | H44 | 109.5° | 114.0° |
| P44 | O43 | C42 | 121.3° | 123.0° |
| O43 | C42 | C48 | 112.6° | 110.5° |
| O43 | C42 | C41 | 104.1° | 110.5° |
| O43 | C42 | H43 | 112.1° | 110.5° |
| O49 | C48 | C42 | 117.6° | 110.9° |
| O49 | C48 | C50 | 101.9° | 110.9° |
| O49 | C48 | H46 | 109.9° | 110.9° |
| C48 | O49 | H47 | 109.5° | 114.0° |
| C48 | C42 | C41 | 103.0° | 104.2° |
| C42 | C48 | C50 | 103.8° | 102.1° |
| C48 | C42 | H43 | 114.1° | 110.4° |
| C42 | C48 | H46 | 112.8° | 110.9° |
| C42 | C41 | C40 | 110.9° | 109.9° |
| C42 | C41 | O61 | 102.2° | 107.3° |
| C42 | C41 | H42 | 109.7° | 110.0° |
| C41 | C42 | H43 | 109.9° | 110.5° |
| C48 | C50 | N51 | 104.7° | 110.6° |
| C48 | C50 | O61 | 102.8° | 103.5° |
| C50 | C48 | H46 | 109.8° | 111.0° |
| C48 | C50 | H48 | 109.6° | 110.6° |
| O1 | P2 | O39 | 114.5° | 109.5° |
| O1 | P2 | O38 | 114.9° | 109.4° |
| O1 | P2 | O3 | 102.8° | 109.5° |
| N56 | C57 | N58 | 119.1° | 122.5° |
| C57 | N56 | C55 | 120.1° | 120.6° |
| N56 | C57 | H50 | 120.4° | 118.8° |
| C57 | N58 | C59 | 120.5° | 121.2° |
| N58 | C57 | H50 | 120.5° | 118.8° |
| N56 | C55 | N51 | 130.0° | 134.9° |
| N56 | C55 | C54 | 121.9° | 119.1° |
| N58 | C59 | C54 | 121.5° | 118.5° |
| N58 | C59 | N60 | 92.8° | 120.7° |
| C40 | C41 | O61 | 108.6° | 109.9° |
| C41 | C40 | O39 | 102.4° | 109.5° |
| C41 | C40 | H40 | 111.2° | 109.4° |
| C41 | C40 | H41 | 111.2° | 109.5° |
| C40 | C41 | H42 | 110.5° | 109.9° |
| C41 | O61 | C50 | 107.7° | 107.0° |
| O61 | C41 | H42 | 114.7° | 109.9° |
| N51 | C55 | C54 | 108.1° | 106.0° |
| C55 | N51 | C50 | 144.2° | 126.3° |
| C55 | N51 | C52 | 108.8° | 107.4° |
| C55 | C54 | C59 | 116.8° | 118.2° |
| C55 | C54 | N53 | 108.4° | 107.1° |
| C40 | O39 | P2 | 122.9° | 123.0° |
| O39 | C40 | H40 | 111.2° | 109.5° |
| O39 | C40 | H41 | 111.2° | 109.5° |
| N51 | C50 | O61 | 117.2° | 110.6° |
| C50 | N51 | C52 | 106.9° | 126.3° |
| N51 | C50 | H48 | 112.5° | 110.6° |
| O61 | C50 | H48 | 109.3° | 110.8° |
| O39 | P2 | O38 | 111.6° | 109.5° |
| O39 | P2 | O3 | 97.2° | 109.5° |
| O38 | P2 | O3 | 114.2° | 109.5° |
| P2 | O38 | H39 | 109.5° | 114.0° |
| P2 | O3 | P4 | 129.5° | 134.0° |
| N51 | C52 | N53 | 107.5° | 110.0° |
| N51 | C52 | H49 | 126.2° | 125.0° |
| C54 | C59 | N60 | 145.6° | 120.8° |
| C59 | C54 | N53 | 134.7° | 134.7° |
| C59 | N60 | H51 | 109.5° | 120.0° |
| C59 | N60 | H52 | 109.5° | 120.0° |
| C54 | N53 | C52 | 107.2° | 109.4° |
| O36 | P4 | O3 | 108.3° | 109.5° |
| O36 | P4 | O37 | 117.5° | 109.5° |
| O36 | P4 | O5 | 110.1° | 109.4° |
| N53 | C52 | H49 | 126.3° | 125.0° |
| O3 | P4 | O37 | 113.6° | 109.5° |
| O3 | P4 | O5 | 91.1° | 109.5° |
| O37 | P4 | O5 | 113.1° | 109.5° |
| P4 | O37 | H38 | 109.5° | 114.0° |
| P4 | O5 | C6 | 112.3° | 123.0° |
| O5 | C6 | C7 | 108.0° | 109.5° |
| O5 | C6 | H1 | 109.8° | 109.5° |
| O5 | C6 | H2 | 109.8° | 109.5° |
| O11 | C10 | C7 | 113.3° | 109.5° |
| O11 | C10 | C12 | 111.5° | 109.4° |
| O11 | C10 | H9 | 106.6° | 109.5° |
| C10 | O11 | H10 | 109.5° | 114.0° |
| C6 | C7 | C10 | 99.8° | 109.4° |
| C6 | C7 | C8 | 113.0° | 109.5° |
| C6 | C7 | C9 | 96.9° | 109.5° |
| C7 | C6 | H1 | 109.9° | 109.4° |
| C7 | C6 | H2 | 109.8° | 109.5° |
| C7 | C10 | C12 | 114.5° | 109.5° |
| C10 | C7 | C8 | 112.2° | 109.5° |
| C10 | C7 | C9 | 120.8° | 109.5° |
| C7 | C10 | H9 | 104.8° | 109.5° |
| C10 | C12 | O35 | 118.3° | 120.0° |
| C10 | C12 | N13 | 121.4° | 120.0° |
| C12 | C10 | H9 | 105.1° | 109.4° |
| C8 | C7 | C9 | 112.2° | 109.5° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C9 | H6 | 109.5° | 109.4° |
| C7 | C9 | H7 | 109.5° | 109.4° |
| C7 | C9 | H8 | 109.4° | 109.5° |
| O35 | C12 | N13 | 120.3° | 120.0° |
| C12 | N13 | C14 | 116.6° | 120.0° |
| C12 | N13 | H11 | 121.7° | 120.0° |
| N13 | C14 | C15 | 110.7° | 109.5° |
| C14 | N13 | H11 | 121.7° | 120.0° |
| N13 | C14 | H12 | 109.2° | 109.5° |
| N13 | C14 | H13 | 109.2° | 109.5° |
| C14 | C15 | C16 | 106.2° | 109.5° |
| C15 | C14 | H12 | 109.1° | 109.4° |
| C15 | C14 | H13 | 109.2° | 109.5° |
| C14 | C15 | H14 | 110.3° | 109.5° |
| C14 | C15 | H15 | 110.3° | 109.5° |
| C15 | C16 | O34 | 123.2° | 120.0° |
| C15 | C16 | N17 | 121.7° | 120.0° |
| C16 | C15 | H14 | 110.3° | 109.4° |
| C16 | C15 | H15 | 110.3° | 109.5° |
| O34 | C16 | N17 | 115.0° | 120.1° |
| C16 | N17 | C18 | 113.5° | 120.0° |
| C16 | N17 | H16 | 123.2° | 120.0° |
| N17 | C18 | C19 | 103.6° | 109.5° |
| C18 | N17 | H16 | 123.3° | 120.0° |
| N17 | C18 | H17 | 110.9° | 109.4° |
| N17 | C18 | H18 | 111.0° | 109.5° |
| C18 | C19 | S20 | 111.2° | 109.5° |
| C19 | C18 | H17 | 110.9° | 109.5° |
| C19 | C18 | H18 | 110.9° | 109.5° |
| C18 | C19 | H19 | 109.0° | 109.5° |
| C18 | C19 | H20 | 109.0° | 109.5° |
| C19 | S20 | C21 | 107.5° | 103.0° |
| S20 | C19 | H19 | 109.1° | 109.5° |
| S20 | C19 | H20 | 109.0° | 109.5° |
| S20 | C21 | C22 | 112.4° | 109.5° |
| S20 | C21 | C23 | 109.2° | 109.5° |
| S20 | C21 | H21 | 106.7° | 109.5° |
| C22 | C21 | C23 | 108.0° | 109.4° |
| C22 | C21 | H21 | 110.1° | 109.4° |
| C21 | C22 | H22 | 109.5° | 109.4° |
| C21 | C22 | H23 | 109.5° | 109.5° |
| C21 | C22 | H24 | 109.4° | 109.4° |
| C21 | C23 | O33 | 118.7° | 119.9° |
| C23 | C21 | H21 | 110.4° | 109.4° |
| C21 | C23 | OXT | 120.7° | 120.0° |
| O33 | C23 | OXT | 120.6° | 120.1° |
| H1 | C6 | H2 | 109.4° | 109.5° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.4° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.4° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.4° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H22 | C22 | H24 | 109.4° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.5° |
| H40 | C40 | H41 | 109.5° | 109.5° |
| H51 | N60 | H52 | 109.5° | 120.0° |
| C23 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O45 | P44 | O47 | O46 | 127.8° | 120.0° |
| O45 | P44 | O47 | O43 | 115.8° | 120.0° |
| O45 | P44 | O46 | O43 | 108.7° | 120.0° |
| O45 | P44 | O43 | C42 | 171.2° | 55.0° |
| O45 | P44 | O46 | H44 | 0.0° | 60.0° |
| O45 | P44 | O47 | H45 | 0.0° | 180.0° |
| O47 | P44 | O46 | O43 | 121.1° | 120.0° |
| O47 | P44 | O43 | C42 | 64.7° | 65.0° |
| O47 | P44 | O46 | H44 | 130.2° | 59.9° |
| O46 | P44 | O43 | C42 | 55.6° | 175.0° |
| O46 | P44 | O47 | H45 | 127.8° | 60.0° |
| P44 | O43 | C42 | C48 | 72.9° | 121.4° |
| P44 | O43 | C42 | C41 | 176.2° | 123.8° |
| P44 | O43 | C42 | H43 | 57.4° | 1.1° |
| O43 | P44 | O46 | H44 | 108.7° | 180.0° |
| O43 | P44 | O47 | H45 | 115.8° | 60.0° |
| O43 | C42 | C48 | O49 | 39.1° | 20.4° |
| O43 | C42 | C48 | C41 | 111.5° | 118.7° |
| O43 | C42 | C48 | H43 | 129.3° | 122.6° |
| O43 | C42 | C41 | H43 | 120.3° | 122.7° |
| O43 | C42 | C48 | C50 | 150.7° | 97.8° |
| O43 | C42 | C41 | C40 | 79.7° | 119.9° |
| O43 | C42 | C41 | O61 | 164.7° | 120.7° |
| O43 | C42 | C41 | H42 | 42.6° | 1.2° |
| O43 | C42 | C48 | H46 | 90.4° | 144.0° |
| O49 | C48 | C42 | C50 | 111.6° | 118.2° |
| O49 | C48 | C42 | H46 | 129.5° | 123.6° |
| O49 | C48 | C42 | C41 | 72.4° | 139.1° |
| O49 | C48 | C50 | H46 | 116.5° | 123.7° |
| O49 | C48 | C50 | N51 | 136.2° | 86.3° |
| O49 | C48 | C50 | O61 | 100.9° | 155.2° |
| O49 | C48 | C42 | H43 | 168.4° | 102.2° |
| O49 | C48 | C50 | H48 | 15.2° | 36.5° |
| C48 | C42 | C41 | H43 | 122.0° | 118.6° |
| C42 | C48 | C50 | H46 | 120.9° | 118.2° |
| C48 | C42 | C41 | C40 | 162.6° | 121.5° |
| C48 | C42 | C41 | O61 | 47.0° | 2.0° |
| C42 | C48 | C50 | N51 | 101.2° | 155.5° |
| C42 | C48 | C50 | O61 | 21.8° | 37.1° |
| C48 | C42 | C41 | H42 | 75.1° | 117.5° |
| C42 | C48 | O49 | H47 | 180.0° | 180.0° |
| C42 | C48 | C50 | H48 | 137.9° | 81.6° |
| C41 | C42 | C48 | C50 | 39.2° | 20.9° |
| C42 | C41 | C40 | O61 | 111.5° | 117.8° |
| C42 | C41 | C40 | H42 | 121.9° | 121.1° |
| C42 | C41 | O61 | H42 | 118.6° | 119.5° |
| C42 | C41 | C40 | O39 | 54.0° | 175.7° |
| C42 | C41 | O61 | C50 | 31.0° | 26.5° |
| C42 | C41 | C40 | H40 | 172.9° | 64.3° |
| C42 | C41 | C40 | H41 | 64.9° | 55.7° |
| C41 | C42 | C48 | H46 | 158.1° | 97.3° |
| C48 | C50 | O61 | C41 | 9.2° | 40.1° |
| C48 | C50 | N51 | C55 | 69.6° | 84.7° |
| C48 | C50 | N51 | O61 | 113.1° | 114.0° |
| C48 | C50 | N51 | H48 | 119.0° | 122.9° |
| C48 | C50 | O61 | H48 | 116.3° | 118.6° |
| C48 | C50 | N51 | C52 | 105.4° | 95.0° |
| C50 | C48 | C42 | H43 | 79.9° | 139.6° |
| C50 | C48 | O49 | H47 | 67.4° | 67.4° |
| O1 | P2 | O39 | C40 | 103.0° | 55.0° |
| O1 | P2 | O39 | O38 | 132.7° | 120.0° |
| O1 | P2 | O39 | O3 | 107.6° | 120.0° |
| O1 | P2 | O38 | O3 | 118.4° | 120.0° |
| O1 | P2 | O3 | P4 | 49.3° | 40.0° |
| O1 | P2 | O38 | H39 | 0.0° | 180.0° |
| N56 | C57 | N58 | H50 | 180.0° | 180.0° |
| N56 | C57 | N58 | C59 | 0.9° | 0.4° |
| C57 | N56 | C55 | N51 | 178.7° | 179.9° |
| C57 | N56 | C55 | C54 | 0.9° | 0.3° |
| N58 | C57 | N56 | C55 | 0.9° | 0.1° |
| C57 | N58 | C59 | C54 | 0.9° | 0.6° |
| C57 | N58 | C59 | N60 | 179.2° | 180.0° |
| N56 | C55 | N51 | C54 | 179.6° | 179.8° |
| N56 | C55 | N51 | C50 | 4.8° | 0.0° |
| N56 | C55 | N51 | C52 | 179.6° | 179.8° |
| N56 | C55 | C54 | C59 | 2.5° | 0.0° |
| N56 | C55 | C54 | N53 | 179.2° | 179.7° |
| C55 | N56 | C57 | H50 | 179.1° | 180.0° |
| N58 | C59 | C54 | C55 | 2.5° | 0.4° |
| N58 | C59 | C54 | N60 | 177.1° | 179.4° |
| N58 | C59 | C54 | N53 | 179.7° | 179.2° |
| C59 | N58 | C57 | H50 | 179.1° | 179.6° |
| N58 | C59 | N60 | H51 | 0.0° | 0.1° |
| N58 | C59 | N60 | H52 | 120.0° | 180.0° |
| C40 | C41 | O61 | H42 | 124.1° | 121.0° |
| C41 | C40 | O39 | H40 | 118.9° | 119.9° |
| C41 | C40 | O39 | H41 | 118.9° | 120.0° |
| C40 | C41 | O61 | C50 | 148.3° | 146.0° |
| C41 | C40 | O39 | P2 | 170.7° | 180.0° |
| C41 | C40 | H40 | H41 | 123.2° | 120.0° |
| C40 | C41 | C42 | H43 | 40.6° | 2.8° |
| O61 | C41 | C40 | O39 | 57.5° | 66.5° |
| C41 | O61 | C50 | N51 | 123.3° | 158.6° |
| O61 | C41 | C40 | H40 | 61.3° | 53.5° |
| O61 | C41 | C40 | H41 | 176.4° | 173.5° |
| O61 | C41 | C42 | H43 | 75.0° | 116.6° |
| C41 | O61 | C50 | H48 | 107.2° | 78.5° |
| C55 | N51 | C50 | C52 | 174.9° | 179.7° |
| C55 | N51 | C50 | O61 | 177.3° | 161.2° |
| N51 | C55 | C54 | C59 | 177.2° | 179.8° |
| N51 | C55 | C54 | N53 | 1.2° | 0.4° |
| C55 | N51 | C52 | N53 | 0.0° | 0.3° |
| C55 | N51 | C50 | H48 | 49.4° | 38.2° |
| C55 | N51 | C52 | H49 | 180.0° | 179.8° |
| C54 | C55 | N51 | C50 | 175.6° | 179.9° |
| C54 | C55 | N51 | C52 | 0.7° | 0.4° |
| C55 | C54 | C59 | N53 | 177.8° | 179.7° |
| C55 | C54 | C59 | N60 | 179.6° | 179.8° |
| C55 | C54 | N53 | C52 | 1.2° | 0.2° |
| C40 | O39 | P2 | O38 | 29.7° | 65.0° |
| C40 | O39 | P2 | O3 | 149.4° | 175.0° |
| O39 | C40 | H40 | H41 | 123.3° | 120.0° |
| O39 | C40 | C41 | H42 | 175.9° | 54.6° |
| N51 | C50 | O61 | H48 | 129.5° | 123.0° |
| C50 | N51 | C52 | N53 | 176.9° | 180.0° |
| N51 | C50 | C48 | H46 | 19.7° | 37.3° |
| C50 | N51 | C52 | H49 | 3.1° | 0.0° |
| O61 | C50 | N51 | C52 | 7.7° | 19.1° |
| C50 | O61 | C41 | H42 | 87.6° | 93.0° |
| O61 | C50 | C48 | H46 | 142.7° | 81.1° |
| O39 | P2 | O38 | O3 | 109.0° | 120.0° |
| O39 | P2 | O3 | P4 | 166.5° | 160.0° |
| O39 | P2 | O38 | H39 | 132.6° | 59.9° |
| P2 | O39 | C40 | H40 | 70.4° | 60.1° |
| P2 | O39 | C40 | H41 | 51.8° | 60.0° |
| O38 | P2 | O3 | P4 | 75.9° | 79.9° |
| P2 | O3 | P4 | O36 | 103.1° | 45.1° |
| P2 | O3 | P4 | O37 | 29.4° | 74.9° |
| P2 | O3 | P4 | O5 | 145.3° | 165.0° |
| O3 | P2 | O38 | H39 | 118.4° | 60.1° |
| N51 | C52 | N53 | C54 | 0.7° | 0.0° |
| N51 | C52 | N53 | H49 | 180.0° | 179.9° |
| C52 | N51 | C50 | H48 | 135.7° | 142.1° |
| C59 | C54 | N53 | C52 | 176.7° | 179.9° |
| C54 | C59 | N60 | H51 | 177.5° | 179.4° |
| C54 | C59 | N60 | H52 | 62.5° | 0.7° |
| N60 | C59 | C54 | N53 | 2.6° | 0.1° |
| C59 | N60 | H51 | H52 | 120.0° | 179.9° |
| C54 | N53 | C52 | H49 | 179.3° | 180.0° |
| O36 | P4 | O3 | O37 | 132.5° | 120.0° |
| O36 | P4 | O3 | O5 | 111.6° | 120.0° |
| O36 | P4 | O37 | O5 | 130.0° | 120.0° |
| O36 | P4 | O5 | C6 | 64.5° | 55.0° |
| O36 | P4 | O37 | H38 | 0.0° | 180.0° |
| O3 | P4 | O37 | O5 | 102.1° | 120.0° |
| O3 | P4 | O5 | C6 | 174.5° | 175.0° |
| O3 | P4 | O37 | H38 | 127.9° | 60.0° |
| O37 | P4 | O5 | C6 | 69.2° | 65.0° |
| P4 | O5 | C6 | C7 | 150.1° | 180.0° |
| P4 | O5 | C6 | H1 | 90.1° | 60.0° |
| P4 | O5 | C6 | H2 | 30.3° | 60.0° |
| O5 | P4 | O37 | H38 | 130.0° | 60.0° |
| O5 | C6 | C7 | H1 | 119.8° | 120.0° |
| O5 | C6 | C7 | H2 | 119.8° | 120.0° |
| O5 | C6 | C7 | C10 | 116.8° | 180.0° |
| O5 | C6 | C7 | C8 | 2.6° | 60.0° |
| O5 | C6 | C7 | C9 | 120.3° | 60.0° |
| O5 | C6 | H1 | H2 | 120.7° | 120.0° |
| O11 | C10 | C7 | C6 | 108.4° | 65.7° |
| O11 | C10 | C7 | C12 | 129.5° | 120.0° |
| O11 | C10 | C7 | H9 | 115.9° | 120.0° |
| O11 | C10 | C12 | H9 | 115.1° | 119.9° |
| O11 | C10 | C7 | C8 | 11.5° | 174.3° |
| O11 | C10 | C7 | C9 | 147.4° | 54.3° |
| O11 | C10 | C12 | O35 | 162.0° | 8.2° |
| O11 | C10 | C12 | N13 | 17.0° | 171.8° |
| C6 | C7 | C10 | C8 | 119.9° | 120.0° |
| C6 | C7 | C10 | C9 | 104.2° | 120.0° |
| C6 | C7 | C10 | C12 | 122.2° | 54.3° |
| C6 | C7 | C8 | C9 | 108.4° | 120.0° |
| C7 | C6 | H1 | H2 | 120.7° | 120.0° |
| C6 | C7 | C8 | H3 | 180.0° | 66.4° |
| C6 | C7 | C8 | H4 | 60.0° | 173.5° |
| C6 | C7 | C8 | H5 | 60.0° | 53.5° |
| C6 | C7 | C9 | H6 | 180.0° | 63.4° |
| C6 | C7 | C9 | H7 | 60.0° | 176.6° |
| C6 | C7 | C9 | H8 | 60.0° | 56.6° |
| C6 | C7 | C10 | H9 | 7.5° | 174.2° |
| C7 | C10 | C12 | H9 | 114.5° | 120.0° |
| C10 | C7 | C8 | C9 | 139.8° | 120.0° |
| C7 | C10 | C12 | O35 | 67.6° | 111.8° |
| C7 | C10 | C12 | N13 | 113.4° | 68.1° |
| C10 | C7 | C6 | H1 | 123.4° | 60.0° |
| C10 | C7 | C6 | H2 | 3.0° | 60.0° |
| C10 | C7 | C8 | H3 | 68.1° | 173.6° |
| C10 | C7 | C8 | H4 | 51.8° | 53.6° |
| C10 | C7 | C8 | H5 | 171.8° | 66.5° |
| C10 | C7 | C9 | H6 | 74.2° | 56.6° |
| C10 | C7 | C9 | H7 | 165.8° | 63.4° |
| C10 | C7 | C9 | H8 | 45.8° | 176.6° |
| C7 | C10 | O11 | H10 | 180.0° | 59.9° |
| C12 | C10 | C7 | C8 | 118.0° | 65.7° |
| C12 | C10 | C7 | C9 | 18.0° | 174.3° |
| C10 | C12 | O35 | N13 | 179.1° | 180.0° |
| C10 | C12 | N13 | C14 | 179.2° | 175.6° |
| C12 | C10 | O11 | H10 | 49.0° | 60.1° |
| C10 | C12 | N13 | H11 | 0.8° | 4.4° |
| C8 | C7 | C6 | H1 | 117.2° | 180.0° |
| C8 | C7 | C6 | H2 | 122.3° | 60.0° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | C9 | H6 | 61.7° | 176.6° |
| C8 | C7 | C9 | H7 | 58.3° | 56.6° |
| C8 | C7 | C9 | H8 | 178.3° | 63.4° |
| C8 | C7 | C10 | H9 | 127.4° | 54.3° |
| C9 | C7 | C6 | H1 | 0.5° | 60.0° |
| C9 | C7 | C6 | H2 | 119.9° | 180.0° |
| C9 | C7 | C8 | H3 | 71.7° | 53.6° |
| C9 | C7 | C8 | H4 | 168.4° | 66.4° |
| C9 | C7 | C8 | H5 | 48.4° | 173.5° |
| C7 | C9 | H6 | H7 | 120.0° | 119.9° |
| C7 | C9 | H6 | H8 | 120.0° | 120.0° |
| C7 | C9 | H7 | H8 | 120.0° | 120.0° |
| C9 | C7 | C10 | H9 | 96.7° | 65.8° |
| O35 | C12 | N13 | C14 | 0.2° | 4.4° |
| O35 | C12 | C10 | H9 | 46.9° | 128.1° |
| O35 | C12 | N13 | H11 | 179.8° | 175.6° |
| C12 | N13 | C14 | H11 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 66.8° | 180.0° |
| N13 | C12 | C10 | H9 | 132.2° | 51.9° |
| C12 | N13 | C14 | H12 | 53.4° | 60.0° |
| C12 | N13 | C14 | H13 | 173.0° | 59.9° |
| N13 | C14 | C15 | H12 | 120.2° | 120.0° |
| N13 | C14 | C15 | H13 | 120.2° | 120.1° |
| N13 | C14 | C15 | C16 | 54.4° | 180.0° |
| N13 | C14 | H12 | H13 | 119.4° | 120.0° |
| N13 | C14 | C15 | H14 | 65.0° | 60.0° |
| N13 | C14 | C15 | H15 | 173.9° | 60.0° |
| C14 | C15 | C16 | H14 | 119.5° | 120.0° |
| C14 | C15 | C16 | H15 | 119.5° | 120.0° |
| C14 | C15 | C16 | O34 | 45.0° | 0.0° |
| C14 | C15 | C16 | N17 | 132.4° | 180.0° |
| C15 | C14 | N13 | H11 | 113.3° | 0.1° |
| C15 | C14 | H12 | H13 | 119.4° | 120.0° |
| C14 | C15 | H14 | H15 | 121.5° | 120.0° |
| C15 | C16 | O34 | N17 | 177.5° | 179.9° |
| C15 | C16 | N17 | C18 | 179.8° | 180.0° |
| C16 | C15 | C14 | H12 | 174.6° | 60.0° |
| C16 | C15 | C14 | H13 | 65.7° | 59.9° |
| C16 | C15 | H14 | H15 | 121.5° | 120.0° |
| C15 | C16 | N17 | H16 | 0.2° | 0.1° |
| O34 | C16 | N17 | C18 | 2.6° | 0.1° |
| O34 | C16 | C15 | H14 | 164.4° | 120.0° |
| O34 | C16 | C15 | H15 | 74.5° | 120.0° |
| O34 | C16 | N17 | H16 | 177.4° | 180.0° |
| C16 | N17 | C18 | H16 | 180.0° | 179.9° |
| C16 | N17 | C18 | C19 | 107.4° | 180.0° |
| N17 | C16 | C15 | H14 | 12.9° | 60.1° |
| N17 | C16 | C15 | H15 | 108.1° | 60.0° |
| C16 | N17 | C18 | H17 | 11.6° | 60.1° |
| C16 | N17 | C18 | H18 | 133.5° | 59.9° |
| N17 | C18 | C19 | H17 | 119.1° | 119.9° |
| N17 | C18 | C19 | H18 | 119.1° | 120.1° |
| N17 | C18 | C19 | S20 | 160.6° | 180.0° |
| N17 | C18 | H17 | H18 | 122.8° | 120.0° |
| N17 | C18 | C19 | H19 | 40.3° | 60.0° |
| N17 | C18 | C19 | H20 | 79.2° | 60.0° |
| C18 | C19 | S20 | H19 | 120.3° | 120.0° |
| C18 | C19 | S20 | H20 | 120.3° | 120.0° |
| C18 | C19 | S20 | C21 | 161.5° | 180.0° |
| C19 | C18 | N17 | H16 | 72.5° | 0.1° |
| C19 | C18 | H17 | H18 | 122.7° | 120.0° |
| C18 | C19 | H19 | H20 | 119.2° | 120.0° |
| C19 | S20 | C21 | C22 | 78.0° | 65.0° |
| C19 | S20 | C21 | C23 | 41.8° | 175.0° |
| S20 | C19 | C18 | H17 | 80.4° | 60.1° |
| S20 | C19 | C18 | H18 | 41.5° | 59.9° |
| S20 | C19 | H19 | H20 | 119.2° | 120.0° |
| C19 | S20 | C21 | H21 | 161.2° | 55.0° |
| S20 | C21 | C22 | C23 | 120.6° | 120.0° |
| S20 | C21 | C22 | H21 | 118.8° | 120.1° |
| S20 | C21 | C23 | H21 | 117.1° | 120.0° |
| S20 | C21 | C23 | O33 | 83.0° | 20.0° |
| C21 | S20 | C19 | H19 | 41.2° | 60.0° |
| C21 | S20 | C19 | H20 | 78.2° | 60.0° |
| S20 | C21 | C22 | H22 | 180.0° | 60.0° |
| S20 | C21 | C22 | H23 | 60.0° | 180.0° |
| S20 | C21 | C22 | H24 | 60.0° | 60.0° |
| S20 | C21 | C23 | OXT | 96.9° | 160.0° |
| C22 | C21 | C23 | H21 | 120.4° | 119.9° |
| C22 | C21 | C23 | O33 | 39.5° | 100.0° |
| C21 | C22 | H22 | H23 | 120.0° | 120.1° |
| C21 | C22 | H22 | H24 | 120.0° | 119.9° |
| C21 | C22 | H23 | H24 | 120.0° | 120.0° |
| C22 | C21 | C23 | OXT | 140.6° | 80.0° |
| C21 | C23 | O33 | OXT | 179.9° | 180.0° |
| C23 | C21 | C22 | H22 | 59.4° | 60.0° |
| C23 | C21 | C22 | H23 | 179.4° | 60.0° |
| C23 | C21 | C22 | H24 | 60.6° | 180.0° |
| C21 | C23 | OXT | HXT | 180.0° | 180.0° |
| O33 | C23 | C21 | H21 | 159.9° | 140.1° |
| O33 | C23 | OXT | HXT | 0.0° | 0.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H9 | C10 | O11 | H10 | 65.2° | 180.0° |
| H11 | N13 | C14 | H12 | 126.5° | 120.0° |
| H11 | N13 | C14 | H13 | 6.9° | 120.0° |
| H12 | C14 | C15 | H14 | 55.2° | 179.9° |
| H12 | C14 | C15 | H15 | 65.9° | 60.0° |
| H13 | C14 | C15 | H14 | 174.8° | 60.0° |
| H13 | C14 | C15 | H15 | 53.7° | 179.9° |
| H16 | N17 | C18 | H17 | 168.4° | 120.0° |
| H16 | N17 | C18 | H18 | 46.5° | 120.0° |
| H17 | C18 | C19 | H19 | 159.3° | 179.9° |
| H17 | C18 | C19 | H20 | 39.9° | 60.0° |
| H18 | C18 | C19 | H19 | 78.8° | 60.1° |
| H18 | C18 | C19 | H20 | 161.7° | 180.0° |
| H21 | C21 | C22 | H22 | 61.2° | 179.9° |
| H21 | C21 | C22 | H23 | 58.8° | 59.9° |
| H21 | C21 | C22 | H24 | 178.8° | 60.1° |
| H21 | C21 | C23 | OXT | 20.2° | 39.9° |
| H22 | C22 | H23 | H24 | 120.0° | 120.0° |
| H40 | C40 | C41 | H42 | 65.3° | 174.6° |
| H41 | C40 | C41 | H42 | 57.0° | 65.4° |
| H42 | C41 | C42 | H43 | 162.9° | 123.9° |
| H43 | C42 | C48 | H46 | 38.9° | 21.4° |
| H46 | C48 | O49 | H47 | 49.1° | 56.4° |
| H46 | C48 | C50 | H48 | 101.2° | 160.2° |
