REM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O41 | S38 | doub | 1.42Å | 1.42Å | |
| S38 | O40 | doub | 1.42Å | 1.44Å | |
| S38 | C39 | sing | 1.81Å | 1.67Å | |
| S38 | C37 | sing | 1.81Å | 1.66Å | |
| C39 | C44 | sing | 1.53Å | 1.53Å | |
| C39 | C43 | sing | 1.53Å | 1.53Å | |
| C39 | C42 | sing | 1.53Å | 1.53Å | |
| C37 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C4 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | O3 | doub | 1.21Å | 1.22Å | |
| C2 | N11 | sing | 1.35Å | 1.34Å | |
| N11 | C12 | sing | 1.46Å | 1.44Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | doub | 1.35Å | 1.34Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.35Å | Aromatic |
| C18 | N20 | sing | 1.34Å | 1.28Å | Aromatic |
| N20 | C19 | doub | 1.31Å | 1.36Å | Aromatic |
| C19 | N17 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | O14 | doub | 1.21Å | 1.22Å | |
| C13 | N24 | sing | 1.35Å | 1.35Å | |
| N24 | C21 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C27 | sing | 1.53Å | 1.52Å | |
| C22 | O25 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | C34 | sing | 1.53Å | 1.53Å | |
| C23 | O26 | sing | 1.43Å | 1.43Å | |
| C34 | C36 | sing | 1.53Å | 1.52Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C36 | C35 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C28 | C33 | sing | 1.53Å | 1.51Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| C32 | C31 | sing | 1.53Å | 1.55Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H44A | sing | 1.09Å | 1.10Å | |
| C44 | H44B | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O41 | S38 | O40 | 110.8° | 119.2° |
| O41 | S38 | C39 | 105.6° | 108.6° |
| O41 | S38 | C37 | 109.5° | 108.6° |
| O40 | S38 | C39 | 110.4° | 108.6° |
| O40 | S38 | C37 | 112.3° | 108.5° |
| C39 | S38 | C37 | 108.0° | 101.9° |
| S38 | C39 | C44 | 109.3° | 109.5° |
| S38 | C39 | C43 | 111.5° | 109.5° |
| S38 | C39 | C42 | 107.5° | 109.5° |
| S38 | C37 | C1 | 115.2° | 109.5° |
| S38 | C37 | H37 | 107.6° | 109.5° |
| S38 | C37 | H37A | 106.3° | 109.4° |
| C44 | C39 | C43 | 107.7° | 109.4° |
| C44 | C39 | C42 | 111.7° | 109.5° |
| C39 | C44 | H44 | 109.5° | 109.5° |
| C39 | C44 | H44A | 109.5° | 109.5° |
| C39 | C44 | H44B | 109.5° | 109.5° |
| C43 | C39 | C42 | 109.2° | 109.4° |
| C39 | C43 | H43 | 109.5° | 109.5° |
| C39 | C43 | H43A | 109.5° | 109.5° |
| C39 | C43 | H43B | 109.5° | 109.5° |
| C39 | C42 | H42 | 109.5° | 109.5° |
| C39 | C42 | H42A | 109.5° | 109.5° |
| C39 | C42 | H42B | 109.5° | 109.5° |
| C37 | C1 | C4 | 107.9° | 109.4° |
| C37 | C1 | C2 | 107.9° | 109.5° |
| C1 | C37 | H37 | 107.6° | 109.5° |
| C1 | C37 | H37A | 106.3° | 109.5° |
| C37 | C1 | H1 | 110.4° | 109.5° |
| C4 | C1 | C2 | 105.9° | 109.4° |
| C1 | C4 | C5 | 116.0° | 109.4° |
| C4 | C1 | H1 | 112.2° | 109.4° |
| C1 | C4 | H4 | 107.3° | 109.5° |
| C1 | C4 | H4A | 105.9° | 109.5° |
| C1 | C2 | O3 | 119.7° | 120.0° |
| C1 | C2 | N11 | 115.2° | 119.9° |
| C2 | C1 | H1 | 112.2° | 109.5° |
| C4 | C5 | C7 | 120.6° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C5 | C4 | H4 | 107.3° | 109.5° |
| C5 | C4 | H4A | 105.8° | 109.5° |
| C7 | C5 | C6 | 119.0° | 120.0° |
| C5 | C7 | C9 | 120.5° | 120.0° |
| C5 | C7 | H7 | 119.8° | 120.0° |
| C5 | C6 | C8 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C7 | C9 | C10 | 120.9° | 120.0° |
| C9 | C7 | H7 | 119.8° | 120.0° |
| C7 | C9 | H9 | 119.6° | 120.0° |
| C9 | C10 | C8 | 118.3° | 120.0° |
| C10 | C9 | H9 | 119.5° | 120.0° |
| C9 | C10 | H10 | 120.8° | 120.0° |
| C10 | C8 | C6 | 121.2° | 120.0° |
| C8 | C10 | H10 | 120.9° | 120.0° |
| C10 | C8 | H8 | 119.4° | 120.0° |
| C6 | C8 | H8 | 119.4° | 120.0° |
| C8 | C6 | H6 | 120.0° | 120.0° |
| O3 | C2 | N11 | 125.1° | 120.1° |
| C2 | N11 | C12 | 125.2° | 119.9° |
| C2 | N11 | HN11 | 117.4° | 120.0° |
| N11 | C12 | C15 | 99.7° | 109.5° |
| N11 | C12 | C13 | 106.2° | 109.5° |
| C12 | N11 | HN11 | 117.4° | 120.1° |
| N11 | C12 | H12 | 118.5° | 109.5° |
| C15 | C12 | C13 | 112.6° | 109.4° |
| C12 | C15 | C16 | 110.6° | 109.5° |
| C15 | C12 | H12 | 112.8° | 109.5° |
| C12 | C15 | H15 | 109.1° | 109.4° |
| C12 | C15 | H15A | 108.8° | 109.5° |
| C12 | C13 | O14 | 121.8° | 120.0° |
| C12 | C13 | N24 | 116.8° | 120.0° |
| C13 | C12 | H12 | 106.9° | 109.4° |
| C15 | C16 | C18 | 127.5° | 126.6° |
| C15 | C16 | N17 | 127.1° | 126.6° |
| C16 | C15 | H15 | 109.1° | 109.4° |
| C16 | C15 | H15A | 108.8° | 109.5° |
| C18 | C16 | N17 | 105.4° | 106.9° |
| C16 | C18 | N20 | 113.6° | 108.0° |
| C16 | C18 | H18 | 123.2° | 126.0° |
| C16 | N17 | C19 | 106.7° | 107.2° |
| C16 | N17 | HN17 | 126.6° | 126.4° |
| C18 | N20 | C19 | 105.1° | 109.3° |
| N20 | C18 | H18 | 123.2° | 126.0° |
| N20 | C19 | N17 | 109.1° | 108.7° |
| N20 | C19 | H19 | 125.5° | 125.7° |
| N17 | C19 | H19 | 125.5° | 125.6° |
| C19 | N17 | HN17 | 126.6° | 126.4° |
| O14 | C13 | N24 | 121.3° | 120.0° |
| C13 | N24 | C21 | 121.4° | 120.0° |
| C13 | N24 | HN24 | 119.3° | 120.0° |
| N24 | C21 | C22 | 109.1° | 109.5° |
| N24 | C21 | C27 | 99.5° | 109.5° |
| C21 | N24 | HN24 | 119.3° | 120.0° |
| N24 | C21 | H21 | 117.3° | 109.5° |
| C22 | C21 | C27 | 113.3° | 109.4° |
| C21 | C22 | O25 | 107.2° | 109.4° |
| C21 | C22 | C23 | 112.6° | 109.5° |
| C22 | C21 | H21 | 104.5° | 109.5° |
| C21 | C22 | H22 | 106.8° | 109.5° |
| C21 | C27 | C28 | 117.2° | 109.5° |
| C27 | C21 | H21 | 113.4° | 109.5° |
| C21 | C27 | H27 | 107.0° | 109.5° |
| C21 | C27 | H27A | 105.1° | 109.5° |
| O25 | C22 | C23 | 102.2° | 109.5° |
| O25 | C22 | H22 | 116.5° | 109.5° |
| C22 | O25 | HO25 | 109.5° | 114.0° |
| C22 | C23 | C34 | 113.0° | 109.5° |
| C22 | C23 | O26 | 111.7° | 109.5° |
| C23 | C22 | H22 | 111.5° | 109.5° |
| C22 | C23 | H23 | 106.2° | 109.5° |
| C34 | C23 | O26 | 111.7° | 109.5° |
| C23 | C34 | C36 | 108.7° | 117.5° |
| C23 | C34 | C35 | 111.0° | 117.5° |
| C34 | C23 | H23 | 106.2° | 109.5° |
| C23 | C34 | H34 | 101.4° | 115.5° |
| O26 | C23 | H23 | 107.6° | 109.4° |
| C23 | O26 | HO26 | 109.5° | 114.0° |
| C36 | C34 | C35 | 59.5° | 60.0° |
| C34 | C36 | C35 | 60.6° | 60.0° |
| C36 | C34 | H34 | 136.7° | 117.6° |
| C34 | C36 | H36 | 130.6° | 117.5° |
| C34 | C36 | H36A | 135.7° | 117.5° |
| C34 | C35 | C36 | 59.9° | 60.0° |
| C35 | C34 | H34 | 134.8° | 117.5° |
| C34 | C35 | H35 | 131.0° | 117.5° |
| C34 | C35 | H35A | 136.0° | 117.5° |
| C35 | C36 | H36 | 130.6° | 117.6° |
| C35 | C36 | H36A | 135.7° | 117.5° |
| C36 | C35 | H35 | 131.0° | 117.5° |
| C36 | C35 | H35A | 136.1° | 117.4° |
| C27 | C28 | C33 | 112.7° | 109.5° |
| C27 | C28 | C29 | 104.1° | 109.5° |
| C28 | C27 | H27 | 106.9° | 109.4° |
| C28 | C27 | H27A | 105.2° | 109.4° |
| C27 | C28 | H28 | 110.7° | 109.4° |
| C33 | C28 | C29 | 108.8° | 109.5° |
| C28 | C33 | C32 | 114.3° | 109.5° |
| C33 | C28 | H28 | 106.2° | 109.4° |
| C28 | C33 | H33 | 107.9° | 109.5° |
| C28 | C33 | H33A | 106.8° | 109.5° |
| C28 | C29 | C30 | 112.8° | 109.5° |
| C29 | C28 | H28 | 114.4° | 109.5° |
| C28 | C29 | H29 | 108.4° | 109.4° |
| C28 | C29 | H29A | 107.6° | 109.5° |
| C33 | C32 | C31 | 115.8° | 109.5° |
| C32 | C33 | H33 | 107.9° | 109.5° |
| C32 | C33 | H33A | 106.8° | 109.5° |
| C33 | C32 | H32 | 107.4° | 109.5° |
| C33 | C32 | H32A | 105.9° | 109.5° |
| C32 | C31 | C30 | 114.4° | 109.5° |
| C31 | C32 | H32 | 107.4° | 109.5° |
| C31 | C32 | H32A | 106.0° | 109.5° |
| C32 | C31 | H31 | 107.8° | 109.5° |
| C32 | C31 | H31A | 106.7° | 109.5° |
| C31 | C30 | C29 | 110.1° | 109.5° |
| C30 | C31 | H31 | 107.9° | 109.5° |
| C30 | C31 | H31A | 106.7° | 109.4° |
| C31 | C30 | H30 | 109.3° | 109.5° |
| C31 | C30 | H30A | 109.1° | 109.5° |
| C29 | C30 | H30 | 109.2° | 109.5° |
| C29 | C30 | H30A | 109.1° | 109.5° |
| C30 | C29 | H29 | 108.4° | 109.5° |
| C30 | C29 | H29A | 107.7° | 109.5° |
| H44 | C44 | H44A | 109.5° | 109.5° |
| H44 | C44 | H44B | 109.5° | 109.4° |
| H44A | C44 | H44B | 109.5° | 109.4° |
| H43 | C43 | H43A | 109.5° | 109.5° |
| H43 | C43 | H43B | 109.5° | 109.4° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| H42 | C42 | H42A | 109.5° | 109.5° |
| H42 | C42 | H42B | 109.5° | 109.4° |
| H42A | C42 | H42B | 109.5° | 109.5° |
| H37 | C37 | H37A | 114.1° | 109.4° |
| H4 | C4 | H4A | 114.7° | 109.5° |
| H15 | C15 | H15A | 110.4° | 109.5° |
| H36 | C36 | H36A | 75.2° | 115.5° |
| H35 | C35 | H35A | 74.6° | 115.6° |
| H27 | C27 | H27A | 115.8° | 109.5° |
| H33 | C33 | H33A | 113.3° | 109.5° |
| H32 | C32 | H32A | 114.6° | 109.5° |
| H31 | C31 | H31A | 113.4° | 109.5° |
| H30 | C30 | H30A | 109.9° | 109.5° |
| H29 | C29 | H29A | 112.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O41 | S38 | O40 | C39 | 116.7° | 125.0° |
| O41 | S38 | O40 | C37 | 122.7° | 125.0° |
| O41 | S38 | C39 | C37 | 117.1° | 114.5° |
| O41 | S38 | C39 | C44 | 159.8° | 174.5° |
| O41 | S38 | C39 | C43 | 81.2° | 65.5° |
| O41 | S38 | C39 | C42 | 38.5° | 54.5° |
| O41 | S38 | C37 | C1 | 91.3° | 59.5° |
| O41 | S38 | C37 | H37 | 148.8° | 179.6° |
| O41 | S38 | C37 | H37A | 26.1° | 60.5° |
| O40 | S38 | C39 | C37 | 123.1° | 114.5° |
| O40 | S38 | C39 | C44 | 40.0° | 54.5° |
| O40 | S38 | C39 | C43 | 159.0° | 65.5° |
| O40 | S38 | C39 | C42 | 81.3° | 174.5° |
| O40 | S38 | C37 | C1 | 32.2° | 71.5° |
| O40 | S38 | C37 | H37 | 87.8° | 48.6° |
| O40 | S38 | C37 | H37A | 149.6° | 168.5° |
| S38 | C39 | C44 | C43 | 121.3° | 120.0° |
| S38 | C39 | C44 | C42 | 118.8° | 120.0° |
| S38 | C39 | C43 | C42 | 118.7° | 120.0° |
| C39 | S38 | C37 | C1 | 154.2° | 174.0° |
| S38 | C39 | C44 | H44 | 122.5° | 60.0° |
| S38 | C39 | C44 | H44A | 2.6° | 180.0° |
| S38 | C39 | C44 | H44B | 117.5° | 60.0° |
| S38 | C39 | C43 | H43 | 38.0° | 60.0° |
| S38 | C39 | C43 | H43A | 82.0° | 180.0° |
| S38 | C39 | C43 | H43B | 158.0° | 60.0° |
| S38 | C39 | C42 | H42 | 84.2° | 60.0° |
| S38 | C39 | C42 | H42A | 155.8° | 180.0° |
| S38 | C39 | C42 | H42B | 35.8° | 60.0° |
| C39 | S38 | C37 | H37 | 34.2° | 65.9° |
| C39 | S38 | C37 | H37A | 88.4° | 54.0° |
| C37 | S38 | C39 | C44 | 83.1° | 60.0° |
| C37 | S38 | C39 | C43 | 35.9° | 180.0° |
| C37 | S38 | C39 | C42 | 155.5° | 60.0° |
| S38 | C37 | C1 | H37 | 120.0° | 120.0° |
| S38 | C37 | C1 | H37A | 117.4° | 120.0° |
| S38 | C37 | C1 | C4 | 158.3° | 66.3° |
| S38 | C37 | C1 | C2 | 87.6° | 173.8° |
| S38 | C37 | H37 | H37A | 117.6° | 119.9° |
| S38 | C37 | C1 | H1 | 35.4° | 53.7° |
| C44 | C39 | C43 | C42 | 121.4° | 120.0° |
| C39 | C44 | H44 | H44A | 120.0° | 120.0° |
| C39 | C44 | H44 | H44B | 120.0° | 120.0° |
| C39 | C44 | H44A | H44B | 120.0° | 120.0° |
| C44 | C39 | C43 | H43 | 157.9° | 180.0° |
| C44 | C39 | C43 | H43A | 37.9° | 60.0° |
| C44 | C39 | C43 | H43B | 82.1° | 60.0° |
| C44 | C39 | C42 | H42 | 155.9° | 60.1° |
| C44 | C39 | C42 | H42A | 35.9° | 60.0° |
| C44 | C39 | C42 | H42B | 84.1° | 180.0° |
| C43 | C39 | C44 | H44 | 1.2° | 60.0° |
| C43 | C39 | C44 | H44A | 118.8° | 60.0° |
| C43 | C39 | C44 | H44B | 121.2° | 180.0° |
| C39 | C43 | H43 | H43A | 120.0° | 120.0° |
| C39 | C43 | H43 | H43B | 120.0° | 120.0° |
| C39 | C43 | H43A | H43B | 120.0° | 120.0° |
| C43 | C39 | C42 | H42 | 36.9° | 180.0° |
| C43 | C39 | C42 | H42A | 83.1° | 60.0° |
| C43 | C39 | C42 | H42B | 156.9° | 60.1° |
| C42 | C39 | C44 | H44 | 118.6° | 180.0° |
| C42 | C39 | C44 | H44A | 121.4° | 59.9° |
| C42 | C39 | C44 | H44B | 1.3° | 60.0° |
| C42 | C39 | C43 | H43 | 80.7° | 60.1° |
| C42 | C39 | C43 | H43A | 159.3° | 60.0° |
| C42 | C39 | C43 | H43B | 39.3° | 180.0° |
| C39 | C42 | H42 | H42A | 120.0° | 120.1° |
| C39 | C42 | H42 | H42B | 120.0° | 120.0° |
| C39 | C42 | H42A | H42B | 120.0° | 120.0° |
| C37 | C1 | C4 | C2 | 115.4° | 120.0° |
| C37 | C1 | C4 | H1 | 121.8° | 120.0° |
| C37 | C1 | C2 | H1 | 121.9° | 120.1° |
| C37 | C1 | C4 | C5 | 77.9° | 173.2° |
| C37 | C1 | C2 | O3 | 29.2° | 120.0° |
| C37 | C1 | C2 | N11 | 149.9° | 60.0° |
| C1 | C37 | H37 | H37A | 117.7° | 120.0° |
| C37 | C1 | C4 | H4 | 42.1° | 53.2° |
| C37 | C1 | C4 | H4A | 165.1° | 66.8° |
| C4 | C1 | C2 | H1 | 122.8° | 120.0° |
| C1 | C4 | C5 | H4 | 120.0° | 120.0° |
| C1 | C4 | C5 | H4A | 117.0° | 120.0° |
| C1 | C4 | C5 | C7 | 90.6° | 82.3° |
| C1 | C4 | C5 | C6 | 91.0° | 98.0° |
| C4 | C1 | C2 | O3 | 86.2° | 0.0° |
| C4 | C1 | C2 | N11 | 94.7° | 180.0° |
| C4 | C1 | C37 | H37 | 38.3° | 53.8° |
| C4 | C1 | C37 | H37A | 84.3° | 173.8° |
| C1 | C4 | H4 | H4A | 117.3° | 120.0° |
| C2 | C1 | C4 | C5 | 166.7° | 66.8° |
| C1 | C2 | O3 | N11 | 179.0° | 180.0° |
| C1 | C2 | N11 | C12 | 179.7° | 180.0° |
| C2 | C1 | C37 | H37 | 152.4° | 66.2° |
| C2 | C1 | C37 | H37A | 29.8° | 53.8° |
| C2 | C1 | C4 | H4 | 73.3° | 173.2° |
| C2 | C1 | C4 | H4A | 49.7° | 53.2° |
| C1 | C2 | N11 | HN11 | 0.3° | 0.0° |
| C4 | C5 | C7 | C6 | 178.4° | 179.7° |
| C4 | C5 | C7 | C9 | 178.0° | 180.0° |
| C4 | C5 | C6 | C8 | 179.4° | 179.8° |
| C5 | C4 | C1 | H1 | 43.9° | 53.2° |
| C5 | C4 | H4 | H4A | 117.3° | 120.1° |
| C4 | C5 | C7 | H7 | 2.0° | 0.1° |
| C4 | C5 | C6 | H6 | 0.7° | 0.0° |
| C5 | C7 | C9 | H7 | 180.0° | 179.9° |
| C5 | C7 | C9 | C10 | 1.3° | 0.0° |
| C7 | C5 | C6 | C8 | 0.9° | 0.5° |
| C7 | C5 | C4 | H4 | 149.5° | 37.7° |
| C7 | C5 | C4 | H4A | 26.5° | 157.7° |
| C5 | C7 | C9 | H9 | 178.7° | 179.9° |
| C7 | C5 | C6 | H6 | 179.1° | 179.7° |
| C6 | C5 | C7 | C9 | 0.5° | 0.3° |
| C5 | C6 | C8 | C10 | 1.5° | 0.5° |
| C5 | C6 | C8 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | H4 | 29.0° | 142.0° |
| C6 | C5 | C4 | H4A | 152.0° | 21.9° |
| C6 | C5 | C7 | H7 | 179.6° | 179.8° |
| C5 | C6 | C8 | H8 | 178.5° | 179.7° |
| C7 | C9 | C10 | H9 | 180.0° | 180.0° |
| C7 | C9 | C10 | C8 | 0.7° | 0.0° |
| C7 | C9 | C10 | H10 | 179.3° | 179.9° |
| C9 | C10 | C8 | H10 | 180.0° | 179.9° |
| C9 | C10 | C8 | C6 | 0.7° | 0.2° |
| C10 | C9 | C7 | H7 | 178.8° | 180.0° |
| C9 | C10 | C8 | H8 | 179.3° | 180.0° |
| C10 | C8 | C6 | H8 | 180.0° | 179.8° |
| C8 | C10 | C9 | H9 | 179.3° | 180.0° |
| C10 | C8 | C6 | H6 | 178.5° | 179.7° |
| C6 | C8 | C10 | H10 | 179.3° | 179.9° |
| O3 | C2 | N11 | C12 | 0.6° | 0.0° |
| O3 | C2 | C1 | H1 | 151.1° | 119.9° |
| O3 | C2 | N11 | HN11 | 179.4° | 180.0° |
| C2 | N11 | C12 | HN11 | 180.0° | 180.0° |
| C2 | N11 | C12 | C15 | 98.9° | 85.0° |
| C2 | N11 | C12 | C13 | 144.0° | 155.0° |
| N11 | C2 | C1 | H1 | 28.0° | 60.1° |
| C2 | N11 | C12 | H12 | 23.8° | 35.0° |
| N11 | C12 | C15 | C13 | 112.2° | 120.0° |
| N11 | C12 | C15 | H12 | 126.7° | 120.1° |
| N11 | C12 | C13 | H12 | 127.5° | 120.1° |
| N11 | C12 | C15 | C16 | 157.5° | 65.0° |
| N11 | C12 | C13 | O14 | 69.1° | 0.0° |
| N11 | C12 | C13 | N24 | 108.0° | 180.0° |
| N11 | C12 | C15 | H15 | 37.5° | 54.9° |
| N11 | C12 | C15 | H15A | 83.0° | 175.0° |
| C15 | C12 | C13 | H12 | 124.4° | 119.9° |
| C12 | C15 | C16 | H15 | 120.0° | 119.9° |
| C12 | C15 | C16 | H15A | 119.5° | 120.1° |
| C12 | C15 | C16 | C18 | 101.6° | 85.0° |
| C12 | C15 | C16 | N17 | 79.0° | 95.3° |
| C15 | C12 | C13 | O14 | 39.1° | 120.0° |
| C15 | C12 | C13 | N24 | 143.9° | 59.9° |
| C15 | C12 | N11 | HN11 | 81.1° | 95.0° |
| C12 | C15 | H15 | H15A | 119.5° | 120.1° |
| C13 | C12 | C15 | C16 | 90.3° | 175.0° |
| C12 | C13 | O14 | N24 | 176.9° | 180.0° |
| C12 | C13 | N24 | C21 | 177.3° | 180.0° |
| C13 | C12 | N11 | HN11 | 36.0° | 25.0° |
| C13 | C12 | C15 | H15 | 149.8° | 65.1° |
| C13 | C12 | C15 | H15A | 29.3° | 55.0° |
| C12 | C13 | N24 | HN24 | 2.7° | 0.0° |
| C15 | C16 | C18 | N17 | 179.5° | 179.8° |
| C15 | C16 | C18 | N20 | 179.8° | 180.0° |
| C15 | C16 | N17 | C19 | 179.8° | 179.9° |
| C16 | C15 | C12 | H12 | 30.9° | 55.1° |
| C16 | C15 | H15 | H15A | 119.6° | 120.0° |
| C15 | C16 | C18 | H18 | 0.2° | 0.0° |
| C15 | C16 | N17 | HN17 | 0.2° | 0.0° |
| C16 | C18 | N20 | H18 | 180.0° | 180.0° |
| C16 | C18 | N20 | C19 | 0.1° | 0.0° |
| C18 | C16 | N17 | C19 | 0.3° | 0.4° |
| C18 | C16 | C15 | H15 | 18.4° | 35.0° |
| C18 | C16 | C15 | H15A | 138.9° | 155.0° |
| C18 | C16 | N17 | HN17 | 179.7° | 179.8° |
| N17 | C16 | C18 | N20 | 0.2° | 0.2° |
| C16 | N17 | C19 | N20 | 0.3° | 0.4° |
| C16 | N17 | C19 | HN17 | 180.0° | 179.8° |
| N17 | C16 | C15 | H15 | 161.1° | 144.8° |
| N17 | C16 | C15 | H15A | 40.5° | 24.7° |
| N17 | C16 | C18 | H18 | 179.7° | 179.7° |
| C16 | N17 | C19 | H19 | 179.8° | 179.9° |
| C18 | N20 | C19 | N17 | 0.1° | 0.3° |
| C18 | N20 | C19 | H19 | 179.9° | 180.0° |
| N20 | C19 | N17 | H19 | 180.0° | 179.7° |
| C19 | N20 | C18 | H18 | 179.9° | 180.0° |
| N20 | C19 | N17 | HN17 | 179.8° | 179.8° |
| O14 | C13 | N24 | C21 | 0.2° | 0.1° |
| O14 | C13 | C12 | H12 | 163.5° | 120.1° |
| O14 | C13 | N24 | HN24 | 179.8° | 180.0° |
| C13 | N24 | C21 | HN24 | 180.0° | 180.0° |
| C13 | N24 | C21 | C22 | 110.5° | 85.0° |
| C13 | N24 | C21 | C27 | 130.6° | 155.0° |
| N24 | C13 | C12 | H12 | 19.5° | 60.0° |
| C13 | N24 | C21 | H21 | 7.9° | 35.0° |
| N24 | C21 | C22 | C27 | 109.9° | 120.0° |
| N24 | C21 | C22 | H21 | 126.2° | 120.0° |
| N24 | C21 | C27 | H21 | 125.4° | 120.0° |
| N24 | C21 | C22 | O25 | 41.6° | 60.0° |
| N24 | C21 | C22 | C23 | 70.0° | 60.0° |
| N24 | C21 | C27 | C28 | 101.3° | 65.0° |
| N24 | C21 | C22 | H22 | 167.3° | 180.0° |
| N24 | C21 | C27 | H27 | 18.7° | 54.9° |
| N24 | C21 | C27 | H27A | 142.3° | 175.0° |
| C22 | C21 | C27 | H21 | 118.9° | 120.0° |
| C21 | C22 | O25 | C23 | 118.6° | 120.0° |
| C21 | C22 | O25 | H22 | 119.6° | 120.0° |
| C21 | C22 | C23 | H22 | 120.1° | 120.0° |
| C21 | C22 | C23 | C34 | 160.6° | 180.0° |
| C21 | C22 | C23 | O26 | 33.7° | 60.0° |
| C22 | C21 | C27 | C28 | 143.0° | 175.0° |
| C22 | C21 | N24 | HN24 | 69.5° | 95.0° |
| C21 | C22 | O25 | HO25 | 116.0° | 60.0° |
| C21 | C22 | C23 | H23 | 83.3° | 59.9° |
| C22 | C21 | C27 | H27 | 97.0° | 65.0° |
| C22 | C21 | C27 | H27A | 26.6° | 55.1° |
| C27 | C21 | C22 | O25 | 68.3° | 60.0° |
| C27 | C21 | C22 | C23 | 179.9° | 180.0° |
| C21 | C27 | C28 | H27 | 120.0° | 120.0° |
| C21 | C27 | C28 | H27A | 116.4° | 120.0° |
| C21 | C27 | C28 | C33 | 25.8° | 175.0° |
| C21 | C27 | C28 | C29 | 143.6° | 64.9° |
| C27 | C21 | N24 | HN24 | 49.4° | 25.0° |
| C27 | C21 | C22 | H22 | 57.3° | 60.0° |
| C21 | C27 | H27 | H27A | 116.8° | 120.1° |
| C21 | C27 | C28 | H28 | 92.9° | 55.1° |
| O25 | C22 | C23 | H22 | 125.2° | 120.0° |
| O25 | C22 | C23 | C34 | 84.6° | 60.0° |
| O25 | C22 | C23 | O26 | 148.4° | 179.9° |
| O25 | C22 | C21 | H21 | 167.9° | 180.0° |
| O25 | C22 | C23 | H23 | 31.4° | 60.0° |
| C22 | C23 | C34 | O26 | 127.0° | 120.0° |
| C22 | C23 | C34 | H23 | 116.0° | 120.1° |
| C22 | C23 | O26 | H23 | 116.2° | 120.0° |
| C22 | C23 | C34 | C36 | 109.9° | 179.9° |
| C22 | C23 | C34 | C35 | 173.5° | 111.3° |
| C23 | C22 | C21 | H21 | 56.2° | 60.0° |
| C23 | C22 | O25 | HO25 | 125.4° | 60.0° |
| C22 | C23 | C34 | H34 | 38.6° | 34.3° |
| C22 | C23 | O26 | HO26 | 29.4° | 60.0° |
| C34 | C23 | O26 | H23 | 116.2° | 120.0° |
| C23 | C34 | C36 | C35 | 103.9° | 107.5° |
| C23 | C34 | C36 | H34 | 131.5° | 145.1° |
| C23 | C34 | C35 | H34 | 132.8° | 144.9° |
| C34 | C23 | C22 | H22 | 40.6° | 60.0° |
| C23 | C34 | C36 | H36 | 136.1° | 145.0° |
| C23 | C34 | C36 | H36A | 22.8° | 0.1° |
| C23 | C34 | C35 | H35 | 20.1° | 0.1° |
| C23 | C34 | C35 | H35A | 133.4° | 145.1° |
| C34 | C23 | O26 | HO26 | 157.1° | 60.0° |
| O26 | C23 | C34 | C36 | 123.2° | 59.9° |
| O26 | C23 | C34 | C35 | 59.5° | 8.7° |
| O26 | C23 | C22 | H22 | 86.4° | 60.0° |
| O26 | C23 | C34 | H34 | 88.4° | 154.3° |
| C36 | C34 | C35 | H34 | 127.3° | 107.6° |
| C34 | C36 | C35 | H36 | 120.0° | 107.5° |
| C34 | C36 | C35 | H36A | 126.8° | 107.5° |
| C36 | C34 | C23 | H23 | 6.2° | 60.0° |
| C34 | C36 | H36 | H36A | 138.4° | 145.6° |
| C36 | C34 | C35 | H35 | 120.0° | 107.5° |
| C36 | C34 | C35 | H35A | 126.7° | 107.4° |
| C35 | C34 | C23 | H23 | 57.5° | 128.6° |
| C34 | C35 | H35 | H35A | 138.6° | 145.8° |
| C35 | C36 | H36 | H36A | 138.4° | 145.8° |
| C36 | C35 | H35 | H35A | 138.6° | 145.6° |
| C27 | C28 | C33 | C29 | 115.0° | 120.0° |
| C27 | C28 | C33 | H28 | 121.4° | 119.9° |
| C27 | C28 | C29 | H28 | 121.0° | 120.0° |
| C27 | C28 | C33 | C32 | 166.5° | 180.0° |
| C27 | C28 | C29 | C30 | 178.1° | 180.0° |
| C28 | C27 | C21 | H21 | 24.1° | 55.0° |
| C28 | C27 | H27 | H27A | 116.8° | 119.9° |
| C27 | C28 | C33 | H33 | 73.5° | 60.0° |
| C27 | C28 | C33 | H33A | 48.6° | 60.0° |
| C27 | C28 | C29 | H29 | 61.9° | 60.0° |
| C27 | C28 | C29 | H29A | 59.5° | 59.9° |
| C33 | C28 | C29 | H28 | 118.6° | 120.0° |
| C28 | C33 | C32 | H33 | 120.0° | 120.0° |
| C28 | C33 | C32 | H33A | 117.9° | 120.0° |
| C28 | C33 | C32 | C31 | 42.0° | 60.0° |
| C33 | C28 | C29 | C30 | 61.5° | 60.0° |
| C33 | C28 | C27 | H27 | 94.2° | 55.0° |
| C33 | C28 | C27 | H27A | 142.2° | 65.0° |
| C28 | C33 | H33 | H33A | 118.1° | 120.0° |
| C28 | C33 | C32 | H32 | 78.1° | 60.0° |
| C28 | C33 | C32 | H32A | 159.1° | 180.0° |
| C33 | C28 | C29 | H29 | 58.5° | 60.0° |
| C33 | C28 | C29 | H29A | 179.9° | 180.0° |
| C29 | C28 | C33 | C32 | 51.5° | 60.0° |
| C28 | C29 | C30 | C31 | 59.0° | 60.0° |
| C28 | C29 | C30 | H29 | 120.0° | 120.0° |
| C28 | C29 | C30 | H29A | 118.6° | 120.0° |
| C29 | C28 | C27 | H27 | 23.6° | 175.0° |
| C29 | C28 | C27 | H27A | 100.0° | 55.0° |
| C29 | C28 | C33 | H33 | 171.5° | 180.0° |
| C29 | C28 | C33 | H33A | 66.4° | 60.0° |
| C28 | C29 | C30 | H30 | 61.0° | 60.0° |
| C28 | C29 | C30 | H30A | 178.7° | 180.0° |
| C28 | C29 | H29 | H29A | 118.6° | 120.0° |
| C33 | C32 | C31 | H32 | 120.0° | 120.0° |
| C33 | C32 | C31 | H32A | 117.1° | 120.0° |
| C33 | C32 | C31 | C30 | 38.9° | 60.0° |
| C32 | C33 | C28 | H28 | 72.2° | 60.0° |
| C32 | C33 | H33 | H33A | 118.0° | 120.0° |
| C33 | C32 | H32 | H32A | 117.4° | 120.0° |
| C33 | C32 | C31 | H31 | 159.0° | 180.0° |
| C33 | C32 | C31 | H31A | 78.9° | 60.0° |
| C32 | C31 | C30 | H31 | 120.0° | 120.0° |
| C32 | C31 | C30 | H31A | 117.8° | 119.9° |
| C32 | C31 | C30 | C29 | 46.3° | 60.0° |
| C31 | C32 | C33 | H33 | 162.0° | 180.0° |
| C31 | C32 | C33 | H33A | 75.9° | 60.0° |
| C31 | C32 | H32 | H32A | 117.4° | 120.0° |
| C32 | C31 | H31 | H31A | 118.0° | 120.0° |
| C32 | C31 | C30 | H30 | 73.7° | 60.0° |
| C32 | C31 | C30 | H30A | 166.0° | 180.0° |
| C31 | C30 | C29 | H30 | 120.0° | 120.0° |
| C31 | C30 | C29 | H30A | 119.8° | 120.0° |
| C30 | C31 | C32 | H32 | 81.1° | 60.0° |
| C30 | C31 | C32 | H32A | 156.1° | 180.0° |
| C30 | C31 | H31 | H31A | 118.0° | 120.0° |
| C31 | C30 | H30 | H30A | 119.8° | 120.0° |
| C31 | C30 | C29 | H29 | 61.1° | 60.0° |
| C31 | C30 | C29 | H29A | 177.5° | 180.0° |
| C30 | C29 | C28 | H28 | 57.1° | 60.0° |
| C29 | C30 | C31 | H31 | 166.3° | 180.0° |
| C29 | C30 | C31 | H31A | 71.5° | 60.0° |
| C29 | C30 | H30 | H30A | 119.7° | 120.0° |
| C30 | C29 | H29 | H29A | 118.7° | 120.0° |
| H44 | C44 | H44A | H44B | 120.0° | 119.9° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
| H42 | C42 | H42A | H42B | 120.0° | 119.9° |
| H37 | C37 | C1 | H1 | 84.6° | 173.7° |
| H37A | C37 | C1 | H1 | 152.8° | 66.3° |
| H1 | C1 | C4 | H4 | 163.9° | 66.8° |
| H1 | C1 | C4 | H4A | 73.1° | 173.2° |
| H7 | C7 | C9 | H9 | 1.3° | 0.0° |
| H9 | C9 | C10 | H10 | 0.7° | 0.0° |
| H10 | C10 | C8 | H8 | 0.7° | 0.0° |
| H8 | C8 | C6 | H6 | 1.5° | 0.1° |
| HN11 | N11 | C12 | H12 | 156.2° | 145.0° |
| H12 | C12 | C15 | H15 | 89.1° | 175.0° |
| H12 | C12 | C15 | H15A | 150.4° | 64.9° |
| H19 | C19 | N17 | HN17 | 0.2° | 0.0° |
| HN24 | N24 | C21 | H21 | 172.0° | 145.0° |
| H21 | C21 | C22 | H22 | 66.5° | 60.0° |
| H21 | C21 | C27 | H27 | 144.1° | 174.9° |
| H21 | C21 | C27 | H27A | 92.3° | 65.0° |
| H22 | C22 | O25 | HO25 | 3.6° | 180.0° |
| H22 | C22 | C23 | H23 | 156.6° | 180.0° |
| H23 | C23 | C34 | H34 | 154.6° | 85.8° |
| H23 | C23 | O26 | HO26 | 86.7° | 180.0° |
| H34 | C34 | C36 | H36 | 4.6° | 0.1° |
| H34 | C34 | C36 | H36A | 108.7° | 145.0° |
| H34 | C34 | C35 | H35 | 112.7° | 145.0° |
| H34 | C34 | C35 | H35A | 0.6° | 0.1° |
| H36 | C36 | C35 | H35 | 120.0° | 145.0° |
| H36 | C36 | C35 | H35A | 6.7° | 0.0° |
| H36A | C36 | C35 | H35 | 6.7° | 0.0° |
| H36A | C36 | C35 | H35A | 106.6° | 145.0° |
| H27 | C27 | C28 | H28 | 147.1° | 65.0° |
| H27A | C27 | C28 | H28 | 23.4° | 175.0° |
| H28 | C28 | C33 | H33 | 47.8° | 60.0° |
| H28 | C28 | C33 | H33A | 169.9° | 180.0° |
| H28 | C28 | C29 | H29 | 177.1° | 180.0° |
| H28 | C28 | C29 | H29A | 61.5° | 60.0° |
| H33 | C33 | C32 | H32 | 42.0° | 60.0° |
| H33 | C33 | C32 | H32A | 80.9° | 60.0° |
| H33A | C33 | C32 | H32 | 164.0° | 180.0° |
| H33A | C33 | C32 | H32A | 41.2° | 60.0° |
| H32 | C32 | C31 | H31 | 38.9° | 60.0° |
| H32 | C32 | C31 | H31A | 161.1° | 180.0° |
| H32A | C32 | C31 | H31 | 83.9° | 60.0° |
| H32A | C32 | C31 | H31A | 38.3° | 60.0° |
| H31 | C31 | C30 | H30 | 46.3° | 60.0° |
| H31 | C31 | C30 | H30A | 74.0° | 60.0° |
| H31A | C31 | C30 | H30 | 168.5° | 180.0° |
| H31A | C31 | C30 | H30A | 48.2° | 60.1° |
| H30 | C30 | C29 | H29 | 178.9° | 180.0° |
| H30 | C30 | C29 | H29A | 57.5° | 60.0° |
| H30A | C30 | C29 | H29 | 58.7° | 60.0° |
| H30A | C30 | C29 | H29A | 62.7° | 60.0° |
