MC8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S32 | N1 | sing | 1.75Å | 1.64Å | |
| C2 | N1 | sing | 1.35Å | 1.32Å | |
| N1 | N5 | sing | 1.40Å | 1.39Å | |
| O35 | C2 | doub | 1.22Å | 1.28Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| C36 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.38Å | 1.35Å | |
| N5 | C4 | doub | 1.30Å | 1.36Å | |
| C4 | C41 | sing | 1.48Å | 1.49Å | |
| C7 | N6 | doub | 1.30Å | 1.34Å | Aromatic |
| N6 | C27 | sing | 1.33Å | 1.35Å | Aromatic |
| N28 | C7 | sing | 1.38Å | 1.35Å | |
| C7 | S8 | sing | 1.76Å | 1.73Å | Aromatic |
| S8 | C9 | sing | 1.76Å | 1.73Å | Aromatic |
| C27 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N15 | C10 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C13 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O14 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | N12 | doub | 1.31Å | 1.45Å | |
| N12 | C13 | sing | 1.46Å | 1.46Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N15 | C16 | sing | 1.35Å | 1.33Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C18 | C16 | sing | 1.48Å | 1.46Å | |
| C16 | O17 | doub | 1.21Å | 1.22Å | |
| C27 | C18 | sing | 1.48Å | 1.47Å | |
| N19 | C18 | doub | 1.30Å | 1.25Å | |
| N19 | O20 | sing | 1.42Å | 1.35Å | |
| C21 | O20 | sing | 1.43Å | 1.42Å | |
| C23 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C24 | sing | 1.53Å | 1.53Å | |
| O25 | C22 | doub | 1.21Å | 1.25Å | |
| C22 | O26 | sing | 1.34Å | 1.25Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | HN2A | sing | 0.97Å | 1.00Å | |
| N31 | C29 | sing | 1.37Å | 1.45Å | |
| C29 | O30 | sing | 1.34Å | 1.41Å | |
| O33 | O30 | sing | 1.46Å | 1.81Å | |
| N31 | S32 | sing | 1.75Å | 1.57Å | |
| N31 | HN31 | sing | 0.97Å | 1.00Å | |
| O34 | S32 | sing | 1.66Å | 1.47Å | |
| S32 | O33 | sing | 1.66Å | 1.47Å | |
| O34 | HO34 | sing | 0.97Å | 0.95Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C38 | C37 | sing | 1.53Å | 1.53Å | |
| C37 | O39 | sing | 1.43Å | 1.43Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | O40 | sing | 1.43Å | 1.43Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| O39 | HO39 | sing | 0.97Å | 0.95Å | |
| O40 | HO40 | sing | 0.97Å | 0.95Å | |
| C46 | C41 | doub | 1.39Å | 1.39Å | Aromatic |
| C41 | N42 | sing | 1.33Å | 1.35Å | Aromatic |
| N42 | C43 | doub | 1.32Å | 1.34Å | Aromatic |
| C44 | C43 | sing | 1.39Å | 1.39Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C45 | C44 | doub | 1.40Å | 1.38Å | Aromatic |
| C44 | O48 | sing | 1.36Å | 1.36Å | |
| C46 | C45 | sing | 1.39Å | 1.39Å | Aromatic |
| O47 | C45 | sing | 1.36Å | 1.36Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| O47 | HO47 | sing | 0.97Å | 0.95Å | |
| O48 | HO48 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S32 | N1 | C2 | 127.6° | 126.2° |
| S32 | N1 | N5 | 123.0° | 126.2° |
| N1 | S32 | N31 | 104.6° | 176.2° |
| N1 | S32 | O34 | 114.3° | 90.0° |
| N1 | S32 | O33 | 103.0° | 90.0° |
| C2 | N1 | N5 | 109.3° | 107.6° |
| N1 | C2 | O35 | 124.3° | 126.2° |
| N1 | C2 | N3 | 109.9° | 107.6° |
| N1 | N5 | C4 | 103.6° | 108.0° |
| O35 | C2 | N3 | 125.8° | 126.2° |
| C2 | N3 | C36 | 124.9° | 125.9° |
| C2 | N3 | C4 | 106.5° | 108.2° |
| C36 | N3 | C4 | 128.7° | 125.9° |
| N3 | C36 | C37 | 107.3° | 109.5° |
| N3 | C36 | H36 | 110.2° | 109.4° |
| N3 | C36 | H36A | 110.2° | 109.4° |
| N3 | C4 | N5 | 110.7° | 108.6° |
| N3 | C4 | C41 | 127.9° | 125.7° |
| N5 | C4 | C41 | 121.4° | 125.7° |
| C4 | C41 | C46 | 120.8° | 119.7° |
| C4 | C41 | N42 | 119.1° | 119.7° |
| C7 | N6 | C27 | 109.9° | 116.9° |
| N6 | C7 | N28 | 122.2° | 125.2° |
| N6 | C7 | S8 | 117.0° | 109.5° |
| N6 | C27 | C9 | 114.3° | 115.2° |
| N6 | C27 | C18 | 123.4° | 122.4° |
| N28 | C7 | S8 | 120.8° | 125.2° |
| C7 | N28 | HN28 | 109.5° | 119.9° |
| C7 | N28 | HN2A | 109.5° | 120.0° |
| C7 | S8 | C9 | 86.7° | 90.2° |
| S8 | C9 | C27 | 112.1° | 108.3° |
| S8 | C9 | H9 | 124.0° | 125.9° |
| C27 | C9 | H9 | 123.9° | 125.8° |
| C9 | C27 | C18 | 122.3° | 122.4° |
| N15 | C10 | C11 | 110.6° | 109.4° |
| N15 | C10 | C13 | 109.9° | 109.5° |
| N15 | C10 | H10 | 109.3° | 109.5° |
| C10 | N15 | C16 | 120.8° | 120.0° |
| C10 | N15 | HN15 | 119.6° | 120.0° |
| C11 | C10 | C13 | 112.0° | 109.5° |
| C11 | C10 | H10 | 107.1° | 109.5° |
| C10 | C11 | O14 | 118.7° | 120.0° |
| C10 | C11 | H11 | 120.7° | 120.0° |
| C13 | C10 | H10 | 107.9° | 109.5° |
| C10 | C13 | N12 | 109.7° | 109.5° |
| C10 | C13 | H13 | 109.4° | 109.5° |
| C10 | C13 | H13A | 109.4° | 109.4° |
| O14 | C11 | H11 | 120.7° | 120.0° |
| C29 | N12 | C13 | 117.4° | 120.0° |
| N12 | C29 | N31 | 121.5° | 124.7° |
| N12 | C29 | O30 | 121.2° | 124.7° |
| N12 | C13 | H13 | 109.4° | 109.5° |
| N12 | C13 | H13A | 109.3° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| C16 | N15 | HN15 | 119.6° | 120.0° |
| N15 | C16 | C18 | 114.8° | 120.0° |
| N15 | C16 | O17 | 124.5° | 120.0° |
| C18 | C16 | O17 | 120.7° | 120.0° |
| C16 | C18 | C27 | 119.3° | 120.0° |
| C16 | C18 | N19 | 119.8° | 120.0° |
| C27 | C18 | N19 | 120.9° | 120.0° |
| C18 | N19 | O20 | 116.1° | 120.0° |
| N19 | O20 | C21 | 119.1° | 114.0° |
| O20 | C21 | C23 | 107.6° | 109.5° |
| O20 | C21 | C22 | 108.4° | 109.5° |
| O20 | C21 | C24 | 107.9° | 109.4° |
| C23 | C21 | C22 | 109.5° | 109.5° |
| C23 | C21 | C24 | 112.7° | 109.5° |
| C21 | C23 | H23 | 109.5° | 109.5° |
| C21 | C23 | H23A | 109.5° | 109.4° |
| C21 | C23 | H23B | 109.5° | 109.5° |
| C22 | C21 | C24 | 110.6° | 109.5° |
| C21 | C22 | O25 | 118.2° | 120.0° |
| C21 | C22 | O26 | 118.7° | 120.0° |
| C21 | C24 | H24 | 109.5° | 109.4° |
| C21 | C24 | H24A | 109.5° | 109.4° |
| C21 | C24 | H24B | 109.4° | 109.5° |
| O25 | C22 | O26 | 123.1° | 120.0° |
| C22 | O26 | HO26 | 109.5° | 117.0° |
| H23 | C23 | H23A | 109.4° | 109.5° |
| H23 | C23 | H23B | 109.4° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.4° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.4° |
| HN28 | N28 | HN2A | 109.5° | 120.1° |
| N31 | C29 | O30 | 117.4° | 110.6° |
| C29 | N31 | S32 | 105.4° | 108.6° |
| C29 | N31 | HN31 | 127.3° | 125.5° |
| C29 | O30 | O33 | 102.5° | 110.4° |
| O30 | O33 | S32 | 100.8° | 108.2° |
| S32 | N31 | HN31 | 127.3° | 125.9° |
| N31 | S32 | O34 | 109.9° | 90.0° |
| N31 | S32 | O33 | 111.9° | 86.7° |
| O34 | S32 | O33 | 112.8° | 120.0° |
| S32 | O34 | HO34 | 109.5° | 114.0° |
| C37 | C36 | H36 | 110.2° | 109.5° |
| C37 | C36 | H36A | 110.2° | 109.5° |
| C36 | C37 | C38 | 111.1° | 109.4° |
| C36 | C37 | O39 | 108.5° | 109.5° |
| C36 | C37 | H37 | 109.4° | 109.5° |
| H36 | C36 | H36A | 108.7° | 109.5° |
| C38 | C37 | O39 | 110.6° | 109.5° |
| C38 | C37 | H37 | 107.4° | 109.5° |
| C37 | C38 | O40 | 110.3° | 109.4° |
| C37 | C38 | H38 | 109.2° | 109.5° |
| C37 | C38 | H38A | 109.2° | 109.4° |
| O39 | C37 | H37 | 109.9° | 109.5° |
| C37 | O39 | HO39 | 109.5° | 114.1° |
| O40 | C38 | H38 | 109.2° | 109.5° |
| O40 | C38 | H38A | 109.2° | 109.5° |
| C38 | O40 | HO40 | 109.5° | 114.0° |
| H38 | C38 | H38A | 109.8° | 109.5° |
| C46 | C41 | N42 | 120.2° | 120.6° |
| C41 | C46 | C45 | 119.1° | 119.1° |
| C41 | C46 | H46 | 120.4° | 120.4° |
| C41 | N42 | C43 | 121.6° | 121.8° |
| N42 | C43 | C44 | 120.2° | 120.9° |
| N42 | C43 | H43 | 119.9° | 119.5° |
| C44 | C43 | H43 | 119.9° | 119.6° |
| C43 | C44 | C45 | 119.6° | 119.2° |
| C43 | C44 | O48 | 120.5° | 120.4° |
| C45 | C44 | O48 | 119.9° | 120.4° |
| C44 | C45 | C46 | 119.4° | 118.4° |
| C44 | C45 | O47 | 119.6° | 120.8° |
| C44 | O48 | HO48 | 109.5° | 114.0° |
| C46 | C45 | O47 | 121.0° | 120.8° |
| C45 | C46 | H46 | 120.5° | 120.5° |
| C45 | O47 | HO47 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S32 | N1 | C2 | N5 | 179.9° | 179.7° |
| S32 | N1 | C2 | O35 | 0.1° | 0.3° |
| S32 | N1 | C2 | N3 | 179.9° | 179.7° |
| S32 | N1 | N5 | C4 | 179.8° | 179.7° |
| N1 | S32 | N31 | C29 | 97.0° | 7.1° |
| N1 | S32 | O33 | O30 | 97.2° | 145.0° |
| N1 | S32 | N31 | O34 | 123.1° | 91.0° |
| N1 | S32 | N31 | O33 | 110.8° | 29.1° |
| N1 | S32 | N31 | HN31 | 83.0° | 173.0° |
| N1 | S32 | O34 | O33 | 117.2° | 90.0° |
| N1 | S32 | O34 | HO34 | 7.3° | 176.2° |
| N1 | C2 | O35 | N3 | 179.9° | 180.0° |
| N1 | C2 | N3 | C36 | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | N5 | C4 | 0.0° | 0.0° |
| C2 | N1 | S32 | N31 | 129.4° | 137.9° |
| C2 | N1 | S32 | O34 | 9.1° | 46.9° |
| C2 | N1 | S32 | O33 | 113.6° | 166.9° |
| N5 | N1 | C2 | O35 | 180.0° | 180.0° |
| N5 | N1 | C2 | N3 | 0.0° | 0.0° |
| N1 | N5 | C4 | N3 | 0.1° | 0.0° |
| N1 | N5 | C4 | C41 | 179.6° | 180.0° |
| N5 | N1 | S32 | N31 | 50.8° | 41.8° |
| N5 | N1 | S32 | O34 | 171.0° | 132.8° |
| N5 | N1 | S32 | O33 | 66.3° | 12.8° |
| O35 | C2 | N3 | C36 | 0.3° | 0.1° |
| O35 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N3 | C36 | C4 | 179.6° | 180.0° |
| C2 | N3 | C4 | N5 | 0.1° | 0.0° |
| C2 | N3 | C4 | C41 | 179.5° | 180.0° |
| C2 | N3 | C36 | C37 | 73.8° | 90.0° |
| C2 | N3 | C36 | H36 | 166.2° | 150.0° |
| C2 | N3 | C36 | H36A | 46.2° | 30.0° |
| C36 | N3 | C4 | N5 | 179.8° | 180.0° |
| C36 | N3 | C4 | C41 | 0.1° | 0.1° |
| N3 | C36 | C37 | H36 | 120.0° | 120.0° |
| N3 | C36 | C37 | H36A | 120.0° | 120.0° |
| N3 | C36 | H36 | H36A | 120.9° | 119.9° |
| N3 | C36 | C37 | C38 | 160.7° | 175.0° |
| N3 | C36 | C37 | O39 | 77.6° | 65.0° |
| N3 | C36 | C37 | H37 | 42.3° | 55.0° |
| N3 | C4 | N5 | C41 | 179.7° | 180.0° |
| C4 | N3 | C36 | C37 | 105.8° | 90.0° |
| C4 | N3 | C36 | H36 | 14.2° | 30.0° |
| C4 | N3 | C36 | H36A | 134.2° | 150.0° |
| N3 | C4 | C41 | C46 | 110.0° | 179.7° |
| N3 | C4 | C41 | N42 | 71.3° | 0.0° |
| N5 | C4 | C41 | C46 | 70.3° | 0.3° |
| N5 | C4 | C41 | N42 | 108.4° | 180.0° |
| C4 | C41 | C46 | N42 | 178.7° | 179.7° |
| C4 | C41 | N42 | C43 | 179.4° | 180.0° |
| C4 | C41 | C46 | C45 | 179.4° | 179.7° |
| C4 | C41 | C46 | H46 | 0.6° | 0.0° |
| N6 | C7 | N28 | S8 | 179.6° | 180.0° |
| N6 | C7 | S8 | C9 | 0.4° | 0.0° |
| C7 | N6 | C27 | C9 | 0.7° | 0.0° |
| C7 | N6 | C27 | C18 | 180.0° | 180.0° |
| N6 | C7 | N28 | HN28 | 0.0° | 0.0° |
| N6 | C7 | N28 | HN2A | 120.0° | 179.9° |
| C27 | N6 | C7 | N28 | 179.7° | 180.0° |
| C27 | N6 | C7 | S8 | 0.7° | 0.0° |
| N6 | C27 | C9 | S8 | 0.4° | 0.0° |
| N6 | C27 | C9 | C18 | 179.3° | 179.9° |
| N6 | C27 | C9 | H9 | 179.5° | 179.9° |
| N6 | C27 | C18 | C16 | 176.0° | 0.1° |
| N6 | C27 | C18 | N19 | 3.6° | 180.0° |
| N28 | C7 | S8 | C9 | 180.0° | 180.0° |
| C7 | N28 | HN28 | HN2A | 120.0° | 179.9° |
| C7 | S8 | C9 | C27 | 0.0° | 0.0° |
| C7 | S8 | C9 | H9 | 180.0° | 180.0° |
| S8 | C7 | N28 | HN28 | 179.6° | 180.0° |
| S8 | C7 | N28 | HN2A | 59.6° | 0.1° |
| S8 | C9 | C27 | H9 | 180.0° | 180.0° |
| S8 | C9 | C27 | C18 | 179.7° | 179.9° |
| C9 | C27 | C18 | C16 | 3.2° | 180.0° |
| C9 | C27 | C18 | N19 | 177.2° | 0.0° |
| H9 | C9 | C27 | C18 | 0.3° | 0.0° |
| N15 | C10 | C11 | C13 | 122.9° | 120.0° |
| N15 | C10 | C11 | H10 | 119.0° | 120.0° |
| N15 | C10 | C13 | H10 | 119.1° | 120.0° |
| N15 | C10 | C11 | O14 | 19.0° | 0.0° |
| N15 | C10 | C11 | H11 | 161.0° | 180.0° |
| N15 | C10 | C13 | N12 | 57.9° | 56.6° |
| N15 | C10 | C13 | H13 | 178.0° | 63.4° |
| N15 | C10 | C13 | H13A | 62.0° | 176.6° |
| C10 | N15 | C16 | HN15 | 180.0° | 179.9° |
| C10 | N15 | C16 | C18 | 178.9° | 177.2° |
| C10 | N15 | C16 | O17 | 0.7° | 2.9° |
| C11 | C10 | C13 | H10 | 117.6° | 120.0° |
| C10 | C11 | O14 | H11 | 180.0° | 180.0° |
| C11 | C10 | C13 | N12 | 65.4° | 176.6° |
| C11 | C10 | C13 | H13 | 54.6° | 56.5° |
| C11 | C10 | C13 | H13A | 174.6° | 63.5° |
| C11 | C10 | N15 | C16 | 151.0° | 115.7° |
| C11 | C10 | N15 | HN15 | 29.0° | 64.4° |
| C13 | C10 | C11 | O14 | 103.9° | 120.0° |
| C13 | C10 | C11 | H11 | 76.1° | 60.0° |
| C10 | C13 | N12 | C29 | 91.3° | 117.8° |
| C10 | C13 | N12 | H13 | 120.0° | 120.0° |
| C10 | C13 | N12 | H13A | 120.0° | 119.9° |
| C10 | C13 | H13 | H13A | 119.9° | 120.0° |
| C13 | C10 | N15 | C16 | 84.8° | 124.3° |
| C13 | C10 | N15 | HN15 | 95.2° | 55.5° |
| H10 | C10 | C11 | O14 | 138.0° | 120.0° |
| H10 | C10 | C11 | H11 | 42.0° | 60.0° |
| H10 | C10 | C13 | N12 | 177.0° | 63.4° |
| H10 | C10 | C13 | H13 | 62.9° | 176.6° |
| H10 | C10 | C13 | H13A | 57.1° | 56.6° |
| H10 | C10 | N15 | C16 | 33.4° | 4.3° |
| H10 | C10 | N15 | HN15 | 146.6° | 175.6° |
| C29 | N12 | C13 | H13 | 28.7° | 2.3° |
| C29 | N12 | C13 | H13A | 148.6° | 122.3° |
| N12 | C29 | N31 | O30 | 179.7° | 179.9° |
| N12 | C29 | O30 | O33 | 176.7° | 177.0° |
| N12 | C29 | N31 | S32 | 174.7° | 152.0° |
| N12 | C29 | N31 | HN31 | 5.3° | 27.9° |
| N12 | C13 | H13 | H13A | 119.9° | 120.0° |
| C13 | N12 | C29 | N31 | 169.8° | 172.5° |
| C13 | N12 | C29 | O30 | 10.0° | 7.5° |
| N15 | C16 | C18 | O17 | 179.6° | 179.9° |
| N15 | C16 | C18 | C27 | 84.6° | 155.3° |
| N15 | C16 | C18 | N19 | 95.8° | 24.6° |
| HN15 | N15 | C16 | C18 | 1.1° | 2.7° |
| HN15 | N15 | C16 | O17 | 179.3° | 177.3° |
| C16 | C18 | C27 | N19 | 179.6° | 179.9° |
| C16 | C18 | N19 | O20 | 0.0° | 9.2° |
| O17 | C16 | C18 | C27 | 95.1° | 24.7° |
| O17 | C16 | C18 | N19 | 84.6° | 155.3° |
| C27 | C18 | N19 | O20 | 179.6° | 170.9° |
| C18 | N19 | O20 | C21 | 169.6° | 176.0° |
| N19 | O20 | C21 | C23 | 56.7° | 64.0° |
| N19 | O20 | C21 | C22 | 61.6° | 175.9° |
| N19 | O20 | C21 | C24 | 178.6° | 56.0° |
| O20 | C21 | C23 | C22 | 117.6° | 120.0° |
| O20 | C21 | C23 | C24 | 118.9° | 120.0° |
| O20 | C21 | C22 | C24 | 118.1° | 119.9° |
| O20 | C21 | C22 | O25 | 151.4° | 4.4° |
| O20 | C21 | C22 | O26 | 27.9° | 175.7° |
| O20 | C21 | C23 | H23 | 180.0° | 54.8° |
| O20 | C21 | C23 | H23A | 60.0° | 174.8° |
| O20 | C21 | C23 | H23B | 60.0° | 65.2° |
| O20 | C21 | C24 | H24 | 180.0° | 60.0° |
| O20 | C21 | C24 | H24A | 60.0° | 180.0° |
| O20 | C21 | C24 | H24B | 60.0° | 60.1° |
| C23 | C21 | C22 | C24 | 124.8° | 120.0° |
| C23 | C21 | C22 | O25 | 34.3° | 115.6° |
| C23 | C21 | C22 | O26 | 145.1° | 64.3° |
| C21 | C23 | H23 | H23A | 120.0° | 120.0° |
| C21 | C23 | H23 | H23B | 120.0° | 120.0° |
| C21 | C23 | H23A | H23B | 120.0° | 120.0° |
| C23 | C21 | C24 | H24 | 61.3° | 180.0° |
| C23 | C21 | C24 | H24A | 58.7° | 60.0° |
| C23 | C21 | C24 | H24B | 178.7° | 59.9° |
| C21 | C22 | O25 | O26 | 179.4° | 179.9° |
| C22 | C21 | C23 | H23 | 62.4° | 174.8° |
| C22 | C21 | C23 | H23A | 57.6° | 65.2° |
| C22 | C21 | C23 | H23B | 177.7° | 54.8° |
| C22 | C21 | C24 | H24 | 61.6° | 59.9° |
| C22 | C21 | C24 | H24A | 178.4° | 60.1° |
| C22 | C21 | C24 | H24B | 58.4° | 180.0° |
| C21 | C22 | O26 | HO26 | 179.4° | 179.9° |
| C24 | C21 | C22 | O25 | 90.5° | 124.3° |
| C24 | C21 | C22 | O26 | 90.1° | 55.7° |
| C24 | C21 | C23 | H23 | 61.1° | 65.2° |
| C24 | C21 | C23 | H23A | 178.9° | 54.8° |
| C24 | C21 | C23 | H23B | 58.8° | 174.8° |
| C21 | C24 | H24 | H24A | 120.0° | 119.9° |
| C21 | C24 | H24 | H24B | 120.0° | 120.0° |
| C21 | C24 | H24A | H24B | 120.0° | 119.9° |
| O25 | C22 | O26 | HO26 | 0.0° | 0.0° |
| H23 | C23 | H23A | H23B | 119.9° | 120.1° |
| H24 | C24 | H24A | H24B | 120.0° | 120.1° |
| N31 | C29 | O30 | O33 | 3.0° | 3.1° |
| C29 | N31 | S32 | HN31 | 180.0° | 179.9° |
| C29 | N31 | S32 | O34 | 139.9° | 83.9° |
| C29 | N31 | S32 | O33 | 13.9° | 36.2° |
| O30 | C29 | N31 | S32 | 5.5° | 28.0° |
| O30 | C29 | N31 | HN31 | 174.5° | 152.0° |
| C29 | O30 | O33 | S32 | 10.8° | 24.4° |
| O30 | O33 | S32 | N31 | 14.6° | 33.2° |
| O30 | O33 | S32 | O34 | 139.1° | 54.9° |
| N31 | S32 | O34 | O33 | 125.6° | 86.2° |
| N31 | S32 | O34 | HO34 | 124.5° | 0.0° |
| HN31 | N31 | S32 | O34 | 40.1° | 96.0° |
| HN31 | N31 | S32 | O33 | 166.1° | 143.9° |
| O33 | S32 | O34 | HO34 | 109.9° | 86.2° |
| C37 | C36 | H36 | H36A | 120.9° | 120.1° |
| C36 | C37 | C38 | O39 | 120.6° | 120.0° |
| C36 | C37 | C38 | H37 | 119.6° | 120.0° |
| C36 | C37 | O39 | H37 | 119.6° | 120.0° |
| C36 | C37 | C38 | O40 | 170.6° | 175.0° |
| C36 | C37 | C38 | H38 | 69.4° | 65.0° |
| C36 | C37 | C38 | H38A | 50.6° | 55.0° |
| C36 | C37 | O39 | HO39 | 180.0° | 60.0° |
| H36 | C36 | C37 | C38 | 79.3° | 65.0° |
| H36 | C36 | C37 | O39 | 42.5° | 55.0° |
| H36 | C36 | C37 | H37 | 162.4° | 175.0° |
| H36A | C36 | C37 | C38 | 40.7° | 55.0° |
| H36A | C36 | C37 | O39 | 162.5° | 175.0° |
| H36A | C36 | C37 | H37 | 77.6° | 65.0° |
| C38 | C37 | O39 | H37 | 118.3° | 120.0° |
| C37 | C38 | O40 | H38 | 120.0° | 120.0° |
| C37 | C38 | O40 | H38A | 120.0° | 119.9° |
| C37 | C38 | H38 | H38A | 119.7° | 120.0° |
| C38 | C37 | O39 | HO39 | 58.0° | 60.0° |
| C37 | C38 | O40 | HO40 | 180.0° | 180.0° |
| O39 | C37 | C38 | O40 | 68.8° | 65.0° |
| O39 | C37 | C38 | H38 | 51.2° | 54.9° |
| O39 | C37 | C38 | H38A | 171.2° | 175.0° |
| H37 | C37 | C38 | O40 | 51.1° | 55.0° |
| H37 | C37 | C38 | H38 | 171.0° | 175.0° |
| H37 | C37 | C38 | H38A | 69.0° | 65.0° |
| H37 | C37 | O39 | HO39 | 60.4° | 180.0° |
| O40 | C38 | H38 | H38A | 119.7° | 120.1° |
| H38 | C38 | O40 | HO40 | 60.1° | 60.0° |
| H38A | C38 | O40 | HO40 | 60.0° | 60.1° |
| C46 | C41 | N42 | C43 | 0.7° | 0.3° |
| C41 | C46 | C45 | C44 | 0.4° | 0.6° |
| C41 | C46 | C45 | H46 | 180.0° | 179.7° |
| C41 | C46 | C45 | O47 | 179.6° | 179.7° |
| C41 | N42 | C43 | C44 | 0.2° | 0.1° |
| C41 | N42 | C43 | H43 | 179.7° | 180.0° |
| N42 | C41 | C46 | C45 | 0.7° | 0.6° |
| N42 | C41 | C46 | H46 | 179.3° | 179.7° |
| N42 | C43 | C44 | H43 | 180.0° | 179.9° |
| N42 | C43 | C44 | C45 | 0.1° | 0.1° |
| N42 | C43 | C44 | O48 | 179.9° | 180.0° |
| C43 | C44 | C45 | O48 | 180.0° | 179.9° |
| C43 | C44 | C45 | C46 | 0.0° | 0.3° |
| C43 | C44 | C45 | O47 | 180.0° | 180.0° |
| C43 | C44 | O48 | HO48 | 180.0° | 90.0° |
| H43 | C43 | C44 | C45 | 179.9° | 180.0° |
| H43 | C43 | C44 | O48 | 0.1° | 0.0° |
| C44 | C45 | C46 | O47 | 180.0° | 179.7° |
| C44 | C45 | C46 | H46 | 179.7° | 179.7° |
| C44 | C45 | O47 | HO47 | 180.0° | 89.9° |
| C45 | C44 | O48 | HO48 | 0.0° | 90.0° |
| O48 | C44 | C45 | C46 | 180.0° | 179.7° |
| O48 | C44 | C45 | O47 | 0.0° | 0.1° |
| C46 | C45 | O47 | HO47 | 0.0° | 89.7° |
| O47 | C45 | C46 | H46 | 0.4° | 0.0° |
