A1C6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.34Å | |
| C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.38Å | Aromatic |
| C7 | N8 | sing | 1.35Å | 1.39Å | Aromatic |
| N8 | C9 | doub | 1.30Å | 1.31Å | Aromatic |
| C9 | N10 | sing | 1.36Å | 1.37Å | Aromatic |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| C11 | O12 | sing | 1.44Å | 1.41Å | |
| O12 | C13 | sing | 1.44Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | O15 | sing | 1.43Å | 1.45Å | |
| O15 | P16 | sing | 1.61Å | 1.59Å | |
| P16 | O17 | doub | 1.48Å | 1.47Å | |
| P16 | O18 | sing | 1.61Å | 1.48Å | |
| P16 | O19 | sing | 1.61Å | 1.60Å | |
| O19 | P20 | sing | 1.61Å | 1.59Å | |
| P20 | O21 | doub | 1.48Å | 1.48Å | |
| P20 | O22 | sing | 1.61Å | 1.49Å | |
| P20 | O23 | sing | 1.61Å | 1.60Å | |
| O23 | C24 | sing | 1.43Å | 1.44Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | O26 | sing | 1.44Å | 1.44Å | |
| O26 | C27 | sing | 1.44Å | 1.41Å | |
| C27 | N28 | sing | 1.46Å | 1.50Å | |
| N28 | C29 | sing | 1.34Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.35Å | 1.37Å | Aromatic |
| C30 | N31 | sing | 1.39Å | 1.38Å | Aromatic |
| N31 | C32 | sing | 1.34Å | 1.34Å | Aromatic |
| N31 | C33 | sing | 1.46Å | 1.48Å | |
| C33 | C34 | sing | 1.53Å | 1.50Å | |
| C34 | O35 | sing | 1.43Å | 1.43Å | |
| O35 | C36 | sing | 1.35Å | 1.38Å | |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C37 | N38 | sing | 1.33Å | 1.33Å | Aromatic |
| N38 | C39 | doub | 1.33Å | 1.35Å | Aromatic |
| C39 | C40 | sing | 1.48Å | 1.47Å | |
| C40 | C41 | sing | 1.41Å | 1.41Å | Aromatic |
| C41 | N42 | doub | 1.31Å | 1.33Å | Aromatic |
| N42 | N43 | sing | 1.40Å | 1.37Å | Aromatic |
| N43 | S44 | sing | 1.66Å | 1.69Å | |
| S44 | O45 | doub | 1.42Å | 1.43Å | |
| S44 | O46 | doub | 1.42Å | 1.43Å | |
| S44 | C47 | sing | 1.81Å | 1.79Å | |
| C47 | C48 | sing | 1.53Å | 1.49Å | |
| C48 | C49 | sing | 1.53Å | 1.49Å | |
| N43 | C50 | sing | 1.35Å | 1.35Å | Aromatic |
| C39 | N51 | sing | 1.33Å | 1.34Å | Aromatic |
| N51 | C52 | doub | 1.32Å | 1.34Å | Aromatic |
| C27 | C53 | sing | 1.55Å | 1.53Å | |
| C53 | O54 | sing | 1.43Å | 1.43Å | |
| C53 | C55 | sing | 1.55Å | 1.56Å | |
| C55 | O56 | sing | 1.43Å | 1.44Å | |
| C13 | C57 | sing | 1.55Å | 1.54Å | |
| C57 | O58 | sing | 1.43Å | 1.42Å | |
| C57 | C59 | sing | 1.55Å | 1.52Å | |
| C59 | O60 | sing | 1.43Å | 1.42Å | |
| C7 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C59 | C11 | sing | 1.54Å | 1.53Å | |
| N10 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C55 | C25 | sing | 1.54Å | 1.52Å | |
| C32 | N28 | doub | 1.31Å | 1.33Å | Aromatic |
| C52 | C36 | sing | 1.41Å | 1.40Å | Aromatic |
| C52 | C30 | sing | 1.47Å | 1.53Å | |
| C50 | C40 | doub | 1.37Å | 1.37Å | Aromatic |
| C49 | C47 | sing | 1.53Å | 1.49Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C33 | H33B | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| C48 | H48B | sing | 1.09Å | 1.10Å | |
| C49 | H49A | sing | 1.09Å | 1.10Å | |
| C49 | H49B | sing | 1.09Å | 1.10Å | |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C55 | H55 | sing | 1.09Å | 1.10Å | |
| C57 | H57 | sing | 1.09Å | 1.10Å | |
| C59 | H59 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O18 | H1 | sing | 0.97Å | 0.95Å | |
| O22 | H2 | sing | 0.97Å | 0.95Å | |
| O54 | H54 | sing | 0.97Å | 0.95Å | |
| O56 | H56 | sing | 0.97Å | 0.95Å | |
| O58 | H58 | sing | 0.97Å | 0.95Å | |
| O60 | H60 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 118.6° | 120.8° |
| N1 | C2 | C7 | 123.6° | 120.8° |
| C2 | N1 | H1A | 109.5° | 120.0° |
| C2 | N1 | H1B | 109.5° | 120.0° |
| C2 | N3 | C4 | 118.8° | 121.2° |
| N3 | C2 | C7 | 117.8° | 118.4° |
| N3 | C4 | N5 | 128.7° | 122.4° |
| N3 | C4 | H4 | 115.7° | 118.7° |
| C4 | N5 | C6 | 110.9° | 120.7° |
| N5 | C4 | H4 | 115.7° | 118.8° |
| N5 | C6 | C7 | 126.9° | 119.0° |
| N5 | C6 | N10 | 127.4° | 135.0° |
| C6 | C7 | N8 | 110.7° | 107.1° |
| C6 | C7 | C2 | 116.9° | 118.2° |
| C7 | C6 | N10 | 105.6° | 106.0° |
| C7 | N8 | C9 | 103.7° | 109.4° |
| N8 | C7 | C2 | 132.4° | 134.7° |
| N8 | C9 | N10 | 114.0° | 110.0° |
| N8 | C9 | H9 | 123.0° | 125.0° |
| C9 | N10 | C11 | 127.4° | 126.3° |
| C9 | N10 | C6 | 105.9° | 107.5° |
| N10 | C9 | H9 | 123.0° | 125.0° |
| N10 | C11 | O12 | 109.3° | 110.4° |
| N10 | C11 | C59 | 113.0° | 110.4° |
| C11 | N10 | C6 | 126.4° | 126.2° |
| N10 | C11 | H11 | 109.9° | 110.3° |
| C11 | O12 | C13 | 109.0° | 105.3° |
| O12 | C11 | C59 | 105.2° | 104.8° |
| O12 | C11 | H11 | 110.5° | 110.4° |
| O12 | C13 | C14 | 109.6° | 110.4° |
| O12 | C13 | C57 | 105.5° | 104.8° |
| O12 | C13 | H13 | 109.7° | 110.5° |
| C13 | C14 | O15 | 107.7° | 109.4° |
| C14 | C13 | C57 | 114.4° | 110.3° |
| C14 | C13 | H13 | 108.9° | 110.3° |
| C13 | C14 | H14A | 109.9° | 109.5° |
| C13 | C14 | H14B | 109.9° | 109.5° |
| C14 | O15 | P16 | 121.6° | 123.0° |
| O15 | C14 | H14A | 109.9° | 109.4° |
| O15 | C14 | H14B | 109.9° | 109.5° |
| O15 | P16 | O17 | 111.6° | 109.5° |
| O15 | P16 | O18 | 110.3° | 109.5° |
| O15 | P16 | O19 | 99.5° | 109.5° |
| O17 | P16 | O18 | 121.3° | 109.4° |
| O17 | P16 | O19 | 101.9° | 109.5° |
| O18 | P16 | O19 | 109.6° | 109.5° |
| P16 | O18 | H1 | 109.5° | 114.0° |
| P16 | O19 | P20 | 132.0° | 134.0° |
| O19 | P20 | O21 | 109.8° | 109.5° |
| O19 | P20 | O22 | 106.0° | 109.5° |
| O19 | P20 | O23 | 104.0° | 109.5° |
| O21 | P20 | O22 | 119.6° | 109.5° |
| O21 | P20 | O23 | 107.6° | 109.5° |
| O22 | P20 | O23 | 108.7° | 109.5° |
| P20 | O22 | H2 | 109.5° | 114.0° |
| P20 | O23 | C24 | 124.0° | 123.0° |
| O23 | C24 | C25 | 111.5° | 109.4° |
| O23 | C24 | H24A | 109.0° | 109.6° |
| O23 | C24 | H24B | 109.0° | 109.5° |
| C24 | C25 | O26 | 111.0° | 109.9° |
| C24 | C25 | C55 | 113.5° | 109.9° |
| C25 | C24 | H24A | 108.9° | 109.4° |
| C25 | C24 | H24B | 109.0° | 109.5° |
| C24 | C25 | H25 | 108.6° | 109.9° |
| C25 | O26 | C27 | 108.1° | 107.0° |
| O26 | C25 | C55 | 105.3° | 107.3° |
| O26 | C25 | H25 | 109.7° | 109.8° |
| O26 | C27 | N28 | 108.6° | 110.6° |
| O26 | C27 | C53 | 107.3° | 103.5° |
| O26 | C27 | H27 | 110.2° | 110.7° |
| C27 | N28 | C29 | 124.7° | 125.2° |
| N28 | C27 | C53 | 113.3° | 110.6° |
| C27 | N28 | C32 | 127.1° | 125.2° |
| N28 | C27 | H27 | 108.9° | 110.5° |
| N28 | C29 | C30 | 107.0° | 107.6° |
| C29 | N28 | C32 | 108.2° | 109.6° |
| N28 | C29 | H29 | 126.5° | 126.2° |
| C29 | C30 | N31 | 106.8° | 107.0° |
| C29 | C30 | C52 | 122.6° | 131.8° |
| C30 | C29 | H29 | 126.5° | 126.2° |
| C30 | N31 | C32 | 108.3° | 106.8° |
| C30 | N31 | C33 | 127.8° | 123.0° |
| N31 | C30 | C52 | 130.5° | 121.2° |
| C32 | N31 | C33 | 123.6° | 130.2° |
| N31 | C32 | N28 | 109.7° | 109.0° |
| N31 | C32 | H32 | 125.1° | 125.5° |
| N31 | C33 | C34 | 115.8° | 110.3° |
| N31 | C33 | H33A | 107.9° | 109.3° |
| N31 | C33 | H33B | 107.9° | 109.3° |
| C33 | C34 | O35 | 112.8° | 110.7° |
| C34 | C33 | H33A | 107.9° | 109.3° |
| C34 | C33 | H33B | 107.9° | 109.3° |
| C33 | C34 | H34A | 108.6° | 109.3° |
| C33 | C34 | H34B | 108.6° | 109.3° |
| C34 | O35 | C36 | 118.1° | 120.9° |
| O35 | C34 | H34A | 108.6° | 109.2° |
| O35 | C34 | H34B | 108.6° | 109.2° |
| O35 | C36 | C37 | 119.2° | 123.2° |
| O35 | C36 | C52 | 121.9° | 118.4° |
| C36 | C37 | N38 | 121.8° | 118.8° |
| C37 | C36 | C52 | 117.9° | 118.4° |
| C36 | C37 | H37 | 119.1° | 120.6° |
| C37 | N38 | C39 | 116.7° | 121.4° |
| N38 | C37 | H37 | 119.1° | 120.6° |
| N38 | C39 | C40 | 119.2° | 119.0° |
| N38 | C39 | N51 | 126.1° | 122.0° |
| C39 | C40 | C41 | 130.2° | 126.3° |
| C40 | C39 | N51 | 114.7° | 119.0° |
| C39 | C40 | C50 | 126.3° | 126.2° |
| C40 | C41 | N42 | 112.4° | 108.1° |
| C41 | C40 | C50 | 103.5° | 107.5° |
| C40 | C41 | H41 | 123.8° | 126.0° |
| C41 | N42 | N43 | 104.6° | 108.6° |
| N42 | C41 | H41 | 123.8° | 126.0° |
| N42 | N43 | S44 | 121.8° | 125.9° |
| N42 | N43 | C50 | 110.6° | 108.3° |
| N43 | S44 | O45 | 107.1° | 104.3° |
| N43 | S44 | O46 | 106.0° | 104.3° |
| N43 | S44 | C47 | 108.2° | 104.5° |
| S44 | N43 | C50 | 127.6° | 125.9° |
| O45 | S44 | O46 | 119.2° | 121.1° |
| O45 | S44 | C47 | 107.8° | 110.5° |
| O46 | S44 | C47 | 108.1° | 110.5° |
| S44 | C47 | C48 | 120.1° | 117.5° |
| S44 | C47 | C49 | 119.0° | 117.5° |
| S44 | C47 | H47 | 112.8° | 115.5° |
| C47 | C48 | C49 | 60.0° | 60.0° |
| C48 | C47 | C49 | 59.9° | 60.0° |
| C48 | C47 | H47 | 117.7° | 117.5° |
| C47 | C48 | H48A | 120.0° | 117.5° |
| C47 | C48 | H48B | 120.0° | 117.5° |
| C48 | C49 | C47 | 60.1° | 60.0° |
| C49 | C48 | H48A | 120.0° | 117.4° |
| C49 | C48 | H48B | 120.0° | 117.5° |
| C48 | C49 | H49A | 120.0° | 117.5° |
| C48 | C49 | H49B | 120.0° | 117.5° |
| N43 | C50 | C40 | 108.9° | 107.6° |
| N43 | C50 | H50 | 125.5° | 126.2° |
| C39 | N51 | C52 | 116.4° | 120.0° |
| N51 | C52 | C36 | 121.2° | 119.5° |
| N51 | C52 | C30 | 114.4° | 123.7° |
| C27 | C53 | O54 | 109.6° | 110.9° |
| C27 | C53 | C55 | 103.7° | 102.1° |
| C53 | C27 | H27 | 108.5° | 110.6° |
| C27 | C53 | H53 | 110.2° | 110.9° |
| O54 | C53 | C55 | 111.3° | 110.9° |
| O54 | C53 | H53 | 111.8° | 110.8° |
| C53 | O54 | H54 | 109.5° | 114.1° |
| C53 | C55 | O56 | 114.7° | 110.5° |
| C53 | C55 | C25 | 104.2° | 104.2° |
| C55 | C53 | H53 | 109.9° | 110.9° |
| C53 | C55 | H55 | 108.2° | 110.4° |
| O56 | C55 | C25 | 110.8° | 110.5° |
| O56 | C55 | H55 | 109.9° | 110.6° |
| C55 | O56 | H56 | 109.5° | 114.0° |
| C13 | C57 | O58 | 110.4° | 110.5° |
| C13 | C57 | C59 | 101.8° | 104.0° |
| C57 | C13 | H13 | 108.5° | 110.4° |
| C13 | C57 | H57 | 111.9° | 110.5° |
| O58 | C57 | C59 | 106.2° | 110.5° |
| O58 | C57 | H57 | 113.8° | 110.5° |
| C57 | O58 | H58 | 109.5° | 114.0° |
| C57 | C59 | O60 | 113.1° | 110.5° |
| C57 | C59 | C11 | 99.0° | 104.1° |
| C59 | C57 | H57 | 112.1° | 110.6° |
| C57 | C59 | H59 | 109.8° | 110.5° |
| O60 | C59 | C11 | 113.3° | 110.5° |
| O60 | C59 | H59 | 111.2° | 110.5° |
| C59 | O60 | H60 | 109.5° | 114.0° |
| C59 | C11 | H11 | 108.8° | 110.4° |
| C11 | C59 | H59 | 109.7° | 110.7° |
| C55 | C25 | H25 | 108.5° | 110.0° |
| C25 | C55 | H55 | 108.7° | 110.5° |
| N28 | C32 | H32 | 125.2° | 125.5° |
| C36 | C52 | C30 | 124.4° | 116.9° |
| C40 | C50 | H50 | 125.5° | 126.2° |
| C49 | C47 | H47 | 117.7° | 117.5° |
| C47 | C49 | H49A | 120.0° | 117.5° |
| C47 | C49 | H49B | 120.0° | 117.6° |
| H1A | N1 | H1B | 109.5° | 120.1° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.4° | 109.5° |
| H33A | C33 | H33B | 109.5° | 109.2° |
| H34A | C34 | H34B | 109.5° | 109.1° |
| H48A | C48 | H48B | 109.5° | 115.7° |
| H49A | C49 | H49B | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C7 | 179.4° | 179.9° |
| N1 | C2 | N3 | C4 | 179.3° | 180.0° |
| N1 | C2 | C7 | C6 | 179.2° | 180.0° |
| N1 | C2 | C7 | N8 | 1.9° | 0.0° |
| C2 | N1 | H1A | H1B | 120.0° | 179.7° |
| C2 | N3 | C4 | N5 | 0.0° | 0.0° |
| N3 | C2 | C7 | C6 | 0.2° | 0.0° |
| N3 | C2 | C7 | N8 | 178.7° | 179.9° |
| N3 | C2 | N1 | H1A | 0.0° | 179.9° |
| N3 | C2 | N1 | H1B | 120.0° | 0.2° |
| C2 | N3 | C4 | H4 | 180.0° | 180.0° |
| N3 | C4 | N5 | H4 | 180.0° | 180.0° |
| N3 | C4 | N5 | C6 | 0.1° | 0.0° |
| C4 | N3 | C2 | C7 | 0.1° | 0.0° |
| C4 | N5 | C6 | C7 | 0.0° | 0.0° |
| C4 | N5 | C6 | N10 | 178.8° | 180.0° |
| N5 | C6 | C7 | N10 | 179.0° | 180.0° |
| N5 | C6 | C7 | N8 | 179.0° | 180.0° |
| N5 | C6 | N10 | C9 | 179.0° | 180.0° |
| N5 | C6 | N10 | C11 | 4.6° | 0.0° |
| N5 | C6 | C7 | C2 | 0.1° | 0.0° |
| C6 | N5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C7 | N8 | C2 | 178.9° | 179.9° |
| C6 | C7 | N8 | C9 | 0.0° | 0.1° |
| C7 | C6 | N10 | C9 | 0.0° | 0.0° |
| C7 | C6 | N10 | C11 | 174.5° | 180.0° |
| C7 | N8 | C9 | N10 | 0.0° | 0.0° |
| N8 | C7 | C6 | N10 | 0.0° | 0.0° |
| C7 | N8 | C9 | H9 | 180.0° | 179.9° |
| N8 | C9 | N10 | H9 | 180.0° | 180.0° |
| N8 | C9 | N10 | C11 | 174.4° | 180.0° |
| C9 | N8 | C7 | C2 | 179.0° | 180.0° |
| N8 | C9 | N10 | C6 | 0.0° | 0.0° |
| C9 | N10 | C11 | C6 | 173.3° | 180.0° |
| C9 | N10 | C11 | O12 | 55.0° | 23.5° |
| C9 | N10 | C11 | C59 | 61.8° | 91.8° |
| C9 | N10 | C11 | H11 | 176.4° | 145.8° |
| N10 | C11 | O12 | C59 | 121.7° | 118.9° |
| N10 | C11 | O12 | H11 | 121.1° | 122.3° |
| N10 | C11 | O12 | C13 | 147.9° | 159.5° |
| N10 | C11 | C59 | C57 | 161.3° | 142.8° |
| N10 | C11 | C59 | O60 | 78.6° | 98.6° |
| N10 | C11 | C59 | H11 | 122.4° | 122.3° |
| N10 | C11 | C59 | H59 | 46.3° | 24.1° |
| C11 | N10 | C9 | H9 | 5.7° | 0.0° |
| C11 | O12 | C13 | C14 | 122.9° | 159.4° |
| C11 | O12 | C13 | C57 | 0.8° | 40.6° |
| O12 | C11 | C59 | C57 | 42.0° | 24.0° |
| O12 | C11 | C59 | O60 | 162.2° | 142.6° |
| O12 | C11 | C59 | H11 | 118.4° | 118.9° |
| O12 | C11 | N10 | C6 | 131.8° | 156.5° |
| C11 | O12 | C13 | H13 | 117.5° | 78.3° |
| O12 | C11 | C59 | H59 | 72.9° | 94.7° |
| O12 | C13 | C14 | C57 | 118.3° | 115.3° |
| O12 | C13 | C14 | H13 | 120.1° | 122.4° |
| O12 | C13 | C14 | O15 | 57.1° | 69.7° |
| O12 | C13 | C57 | H13 | 117.6° | 119.0° |
| O12 | C13 | C57 | O58 | 85.2° | 142.6° |
| O12 | C13 | C57 | C59 | 27.2° | 24.0° |
| C13 | O12 | C11 | C59 | 26.2° | 40.6° |
| C13 | O12 | C11 | H11 | 91.1° | 78.3° |
| O12 | C13 | C14 | H14A | 62.7° | 170.3° |
| O12 | C13 | C14 | H14B | 176.8° | 50.3° |
| O12 | C13 | C57 | H57 | 147.1° | 94.8° |
| C13 | C14 | O15 | H14A | 119.8° | 120.0° |
| C13 | C14 | O15 | H14B | 119.7° | 120.0° |
| C13 | C14 | O15 | P16 | 154.5° | 180.0° |
| C14 | C13 | C57 | H13 | 121.8° | 122.2° |
| C14 | C13 | C57 | O58 | 154.2° | 98.6° |
| C14 | C13 | C57 | C59 | 93.4° | 142.8° |
| C13 | C14 | H14A | H14B | 120.8° | 120.1° |
| C14 | C13 | C57 | H57 | 26.5° | 24.0° |
| C14 | O15 | P16 | O17 | 30.0° | 55.0° |
| C14 | O15 | P16 | O18 | 168.0° | 65.0° |
| C14 | O15 | P16 | O19 | 76.8° | 175.0° |
| O15 | C14 | C13 | C57 | 61.2° | 175.0° |
| O15 | C14 | C13 | H13 | 177.1° | 52.8° |
| O15 | C14 | H14A | H14B | 120.8° | 120.0° |
| O15 | P16 | O17 | O18 | 132.7° | 120.0° |
| O15 | P16 | O17 | O19 | 105.3° | 120.0° |
| O15 | P16 | O18 | O19 | 108.6° | 120.0° |
| O15 | P16 | O19 | P20 | 54.2° | 165.0° |
| P16 | O15 | C14 | H14A | 85.8° | 60.0° |
| P16 | O15 | C14 | H14B | 34.7° | 60.0° |
| O15 | P16 | O18 | H1 | 133.3° | 60.0° |
| O17 | P16 | O18 | O19 | 118.2° | 120.0° |
| O17 | P16 | O19 | P20 | 168.8° | 45.0° |
| O17 | P16 | O18 | H1 | 0.0° | 180.0° |
| O18 | P16 | O19 | P20 | 61.5° | 75.0° |
| P16 | O19 | P20 | O21 | 3.6° | 45.0° |
| P16 | O19 | P20 | O22 | 126.9° | 75.0° |
| P16 | O19 | P20 | O23 | 118.6° | 165.0° |
| O19 | P16 | O18 | H1 | 118.2° | 60.0° |
| O19 | P20 | O21 | O22 | 122.8° | 120.0° |
| O19 | P20 | O21 | O23 | 112.6° | 120.0° |
| O19 | P20 | O22 | O23 | 111.3° | 120.0° |
| O19 | P20 | O23 | C24 | 61.1° | 175.0° |
| O19 | P20 | O22 | H2 | 124.6° | 60.0° |
| O21 | P20 | O22 | O23 | 124.0° | 120.0° |
| O21 | P20 | O23 | C24 | 177.6° | 54.9° |
| O21 | P20 | O22 | H2 | 0.0° | 180.0° |
| O22 | P20 | O23 | C24 | 51.5° | 65.0° |
| P20 | O23 | C24 | C25 | 105.7° | 180.0° |
| P20 | O23 | C24 | H24A | 134.0° | 60.0° |
| P20 | O23 | C24 | H24B | 14.6° | 60.1° |
| O23 | P20 | O22 | H2 | 124.0° | 60.0° |
| O23 | C24 | C25 | H24A | 120.3° | 120.1° |
| O23 | C24 | C25 | H24B | 120.3° | 120.0° |
| O23 | C24 | C25 | O26 | 52.1° | 66.4° |
| O23 | C24 | C25 | C55 | 170.6° | 175.7° |
| O23 | C24 | H24A | H24B | 119.1° | 120.1° |
| O23 | C24 | C25 | H25 | 68.6° | 54.6° |
| C24 | C25 | O26 | C55 | 123.3° | 119.5° |
| C24 | C25 | O26 | H25 | 120.1° | 121.0° |
| C24 | C25 | O26 | C27 | 88.1° | 145.9° |
| C24 | C25 | C55 | C53 | 97.6° | 121.4° |
| C24 | C25 | C55 | O56 | 138.6° | 119.9° |
| C24 | C25 | C55 | H25 | 120.9° | 121.1° |
| C25 | C24 | H24A | H24B | 119.1° | 120.0° |
| C24 | C25 | C55 | H55 | 17.7° | 2.8° |
| C25 | O26 | C27 | N28 | 91.5° | 158.5° |
| C25 | O26 | C27 | C53 | 31.4° | 40.0° |
| O26 | C25 | C55 | C53 | 24.1° | 2.0° |
| O26 | C25 | C55 | O56 | 99.7° | 120.7° |
| O26 | C25 | C55 | H25 | 117.4° | 119.4° |
| O26 | C25 | C24 | H24A | 68.2° | 173.5° |
| O26 | C25 | C24 | H24B | 172.4° | 53.6° |
| C25 | O26 | C27 | H27 | 149.3° | 78.6° |
| O26 | C25 | C55 | H55 | 139.4° | 116.6° |
| O26 | C27 | N28 | C53 | 119.1° | 114.1° |
| O26 | C27 | N28 | H27 | 120.1° | 123.0° |
| O26 | C27 | N28 | C29 | 39.0° | 34.1° |
| O26 | C27 | C53 | H27 | 119.1° | 118.6° |
| O26 | C27 | C53 | O54 | 104.3° | 155.2° |
| O26 | C27 | C53 | C55 | 14.6° | 37.0° |
| C27 | O26 | C25 | C55 | 35.2° | 26.4° |
| O26 | C27 | N28 | C32 | 142.2° | 145.9° |
| C27 | O26 | C25 | H25 | 151.8° | 93.1° |
| O26 | C27 | C53 | H53 | 132.2° | 81.2° |
| C27 | N28 | C29 | C32 | 179.0° | 180.0° |
| C27 | N28 | C29 | C30 | 177.0° | 179.9° |
| C27 | N28 | C32 | N31 | 178.1° | 179.9° |
| N28 | C27 | C53 | H27 | 121.1° | 122.8° |
| N28 | C27 | C53 | O54 | 135.8° | 86.3° |
| N28 | C27 | C53 | C55 | 105.2° | 155.5° |
| C27 | N28 | C29 | H29 | 2.9° | 0.3° |
| C27 | N28 | C32 | H32 | 1.9° | 0.3° |
| N28 | C27 | C53 | H53 | 12.3° | 37.3° |
| N28 | C29 | C30 | H29 | 180.0° | 179.8° |
| N28 | C29 | C30 | N31 | 2.2° | 0.1° |
| C29 | N28 | C32 | N31 | 0.9° | 0.1° |
| C29 | N28 | C27 | C53 | 158.1° | 80.0° |
| N28 | C29 | C30 | C52 | 175.0° | 179.5° |
| C29 | N28 | C27 | H27 | 81.1° | 157.1° |
| C29 | N28 | C32 | H32 | 179.1° | 179.7° |
| C29 | C30 | N31 | C52 | 176.9° | 179.6° |
| C29 | C30 | N31 | C32 | 1.8° | 0.1° |
| C29 | C30 | N31 | C33 | 171.5° | 179.1° |
| C29 | C30 | C52 | N51 | 7.5° | 45.4° |
| C30 | C29 | N28 | C32 | 1.9° | 0.1° |
| C29 | C30 | C52 | C36 | 172.5° | 135.6° |
| C30 | N31 | C32 | C33 | 173.6° | 179.1° |
| C30 | N31 | C33 | C34 | 27.5° | 69.2° |
| N31 | C30 | C52 | N51 | 169.0° | 135.1° |
| C30 | N31 | C32 | N28 | 0.6° | 0.0° |
| N31 | C30 | C52 | C36 | 11.0° | 43.9° |
| N31 | C30 | C29 | H29 | 177.8° | 179.7° |
| C30 | N31 | C32 | H32 | 179.4° | 179.7° |
| C30 | N31 | C33 | H33A | 93.4° | 170.5° |
| C30 | N31 | C33 | H33B | 148.4° | 51.0° |
| C32 | N31 | C33 | C34 | 160.1° | 111.8° |
| N31 | C32 | N28 | H32 | 180.0° | 179.7° |
| C32 | N31 | C30 | C52 | 175.2° | 179.6° |
| C32 | N31 | C33 | H33A | 79.0° | 8.4° |
| C32 | N31 | C33 | H33B | 39.2° | 127.9° |
| N31 | C33 | C34 | H33A | 120.9° | 120.2° |
| N31 | C33 | C34 | H33B | 120.9° | 120.3° |
| N31 | C33 | C34 | O35 | 64.0° | 43.1° |
| C33 | N31 | C32 | N28 | 173.1° | 179.1° |
| C33 | N31 | C30 | C52 | 11.6° | 1.3° |
| C33 | N31 | C32 | H32 | 6.9° | 1.3° |
| N31 | C33 | H33A | H33B | 117.1° | 119.6° |
| N31 | C33 | C34 | H34A | 175.5° | 163.5° |
| N31 | C33 | C34 | H34B | 56.5° | 77.2° |
| C33 | C34 | O35 | H34A | 120.5° | 120.4° |
| C33 | C34 | O35 | H34B | 120.5° | 120.3° |
| C33 | C34 | O35 | C36 | 89.3° | 45.5° |
| C34 | C33 | H33A | H33B | 117.1° | 119.6° |
| C33 | C34 | H34A | H34B | 118.5° | 119.4° |
| C34 | O35 | C36 | C37 | 132.7° | 103.8° |
| C34 | O35 | C36 | C52 | 58.8° | 79.4° |
| O35 | C34 | C33 | H33A | 56.9° | 163.4° |
| O35 | C34 | C33 | H33B | 175.1° | 77.1° |
| O35 | C34 | H34A | H34B | 118.5° | 119.3° |
| O35 | C36 | C37 | C52 | 168.9° | 176.7° |
| O35 | C36 | C37 | N38 | 169.7° | 175.4° |
| O35 | C36 | C52 | N51 | 169.6° | 174.7° |
| O35 | C36 | C52 | C30 | 10.4° | 6.3° |
| C36 | O35 | C34 | H34A | 150.2° | 74.9° |
| C36 | O35 | C34 | H34B | 31.2° | 165.8° |
| O35 | C36 | C37 | H37 | 10.4° | 4.6° |
| C36 | C37 | N38 | H37 | 180.0° | 180.0° |
| C36 | C37 | N38 | C39 | 0.2° | 0.1° |
| C37 | C36 | C52 | N51 | 1.0° | 2.2° |
| C37 | C36 | C52 | C30 | 179.0° | 176.8° |
| C37 | N38 | C39 | C40 | 178.9° | 179.2° |
| C37 | N38 | C39 | N51 | 0.1° | 0.8° |
| N38 | C37 | C36 | C52 | 0.7° | 1.4° |
| N38 | C39 | C40 | N51 | 179.1° | 180.0° |
| N38 | C39 | C40 | C41 | 6.3° | 179.9° |
| N38 | C39 | N51 | C52 | 0.2° | 0.1° |
| N38 | C39 | C40 | C50 | 173.9° | 0.3° |
| C39 | N38 | C37 | H37 | 179.8° | 179.9° |
| C39 | C40 | C41 | C50 | 179.8° | 179.7° |
| C39 | C40 | C41 | N42 | 179.8° | 180.0° |
| C39 | C40 | C50 | N43 | 179.7° | 179.9° |
| C40 | C39 | N51 | C52 | 179.2° | 179.9° |
| C39 | C40 | C41 | H41 | 0.2° | 0.1° |
| C39 | C40 | C50 | H50 | 0.2° | 0.0° |
| C40 | C41 | N42 | H41 | 180.0° | 179.9° |
| C40 | C41 | N42 | N43 | 0.1° | 0.2° |
| C41 | C40 | C50 | N43 | 0.1° | 0.2° |
| C41 | C40 | C39 | N51 | 174.6° | 0.1° |
| C41 | C40 | C50 | H50 | 179.9° | 179.7° |
| C41 | N42 | N43 | S44 | 177.4° | 180.0° |
| C41 | N42 | N43 | C50 | 0.1° | 0.0° |
| N42 | C41 | C40 | C50 | 0.0° | 0.3° |
| N42 | N43 | S44 | C50 | 177.1° | 180.0° |
| N42 | N43 | S44 | O45 | 44.9° | 26.1° |
| N42 | N43 | S44 | O46 | 173.1° | 154.0° |
| N42 | N43 | S44 | C47 | 71.1° | 90.0° |
| N42 | N43 | C50 | C40 | 0.1° | 0.1° |
| N43 | N42 | C41 | H41 | 180.0° | 179.9° |
| N42 | N43 | C50 | H50 | 179.9° | 179.8° |
| N43 | S44 | O45 | O46 | 120.2° | 116.8° |
| N43 | S44 | O45 | C47 | 116.3° | 111.7° |
| N43 | S44 | O46 | C47 | 115.9° | 111.7° |
| N43 | S44 | C47 | C48 | 143.1° | 175.0° |
| S44 | N43 | C50 | C40 | 177.3° | 179.9° |
| N43 | S44 | C47 | C49 | 73.0° | 106.3° |
| N43 | S44 | C47 | H47 | 71.2° | 39.3° |
| S44 | N43 | C50 | H50 | 2.7° | 0.2° |
| O45 | S44 | O46 | C47 | 123.4° | 131.5° |
| O45 | S44 | C47 | C48 | 101.4° | 63.4° |
| O45 | S44 | N43 | C50 | 138.0° | 153.9° |
| O45 | S44 | C47 | C49 | 171.5° | 5.3° |
| O45 | S44 | C47 | H47 | 44.3° | 151.0° |
| O46 | S44 | C47 | C48 | 28.7° | 73.4° |
| O46 | S44 | N43 | C50 | 9.8° | 26.0° |
| O46 | S44 | C47 | C49 | 41.4° | 142.1° |
| O46 | S44 | C47 | H47 | 174.4° | 72.3° |
| S44 | C47 | C48 | C49 | 108.2° | 107.6° |
| S44 | C47 | C48 | H47 | 144.1° | 145.0° |
| C47 | S44 | N43 | C50 | 106.0° | 90.0° |
| S44 | C47 | C49 | H47 | 142.5° | 145.0° |
| S44 | C47 | C48 | H48A | 142.3° | 145.0° |
| S44 | C47 | C48 | H48B | 1.2° | 0.1° |
| S44 | C47 | C49 | H49A | 140.5° | 0.0° |
| S44 | C47 | C49 | H49B | 0.4° | 145.0° |
| C47 | C48 | C49 | H48A | 109.5° | 107.5° |
| C47 | C48 | C49 | H48B | 109.5° | 107.5° |
| C48 | C47 | C49 | H47 | 107.6° | 107.5° |
| C47 | C48 | H48A | H48B | 144.8° | 145.7° |
| C48 | C47 | C49 | H49A | 109.5° | 107.5° |
| C48 | C47 | C49 | H49B | 109.5° | 107.5° |
| C49 | C48 | H48A | H48B | 144.7° | 145.7° |
| C48 | C49 | H49A | H49B | 144.7° | 145.7° |
| N43 | C50 | C40 | H50 | 180.0° | 179.9° |
| C39 | N51 | C52 | C36 | 0.8° | 1.5° |
| C39 | N51 | C52 | C30 | 179.3° | 177.4° |
| N51 | C39 | C40 | C50 | 5.2° | 179.7° |
| N51 | C52 | C36 | C30 | 180.0° | 179.0° |
| C27 | C53 | O54 | C55 | 114.2° | 112.7° |
| C27 | C53 | O54 | H53 | 122.6° | 123.7° |
| C27 | C53 | C55 | H53 | 117.8° | 118.2° |
| C27 | C53 | C55 | O56 | 115.3° | 97.8° |
| C27 | C53 | C55 | C25 | 6.0° | 20.9° |
| C53 | C27 | N28 | C32 | 23.1° | 100.0° |
| C27 | C53 | C55 | H55 | 121.6° | 139.5° |
| C27 | C53 | O54 | H54 | 180.0° | 180.0° |
| O54 | C53 | C55 | H53 | 124.4° | 123.5° |
| O54 | C53 | C55 | O56 | 2.5° | 20.4° |
| O54 | C53 | C55 | C25 | 123.8° | 139.1° |
| O54 | C53 | C27 | H27 | 14.8° | 36.6° |
| O54 | C53 | C55 | H55 | 120.6° | 102.3° |
| C53 | C55 | O56 | C25 | 117.6° | 114.8° |
| C53 | C55 | O56 | H55 | 122.2° | 122.6° |
| C53 | C55 | C25 | H55 | 115.2° | 118.6° |
| C53 | C55 | C25 | H25 | 141.6° | 117.4° |
| C55 | C53 | C27 | H27 | 133.7° | 81.6° |
| C55 | C53 | O54 | H54 | 65.8° | 67.3° |
| C53 | C55 | O56 | H56 | 180.0° | 61.5° |
| O56 | C55 | C25 | H55 | 120.9° | 122.7° |
| O56 | C55 | C25 | H25 | 17.7° | 1.3° |
| O56 | C55 | C53 | H53 | 126.9° | 143.9° |
| C13 | C57 | O58 | C59 | 109.5° | 114.6° |
| C13 | C57 | O58 | H57 | 126.7° | 122.6° |
| C13 | C57 | C59 | H57 | 119.7° | 118.7° |
| C13 | C57 | C59 | O60 | 161.0° | 118.6° |
| C13 | C57 | C59 | C11 | 40.8° | 0.0° |
| C57 | C13 | C14 | H14A | 179.0° | 55.0° |
| C57 | C13 | C14 | H14B | 58.5° | 65.0° |
| C13 | C57 | C59 | H59 | 74.1° | 118.8° |
| C13 | C57 | O58 | H58 | 180.0° | 180.0° |
| O58 | C57 | C59 | H57 | 124.8° | 122.7° |
| O58 | C57 | C59 | O60 | 45.5° | 0.0° |
| O58 | C57 | C59 | C11 | 74.7° | 118.6° |
| O58 | C57 | C13 | H13 | 32.4° | 23.6° |
| O58 | C57 | C59 | H59 | 170.4° | 122.6° |
| C57 | C59 | O60 | C11 | 111.7° | 114.6° |
| C57 | C59 | O60 | H59 | 124.1° | 122.6° |
| C57 | C59 | C11 | H59 | 114.9° | 118.7° |
| C59 | C57 | C13 | H13 | 144.8° | 95.0° |
| C57 | C59 | C11 | H11 | 76.3° | 94.9° |
| C59 | C57 | O58 | H58 | 70.5° | 65.3° |
| C57 | C59 | O60 | H60 | 180.0° | 61.5° |
| O60 | C59 | C11 | H59 | 124.9° | 122.7° |
| O60 | C59 | C11 | H11 | 43.8° | 23.7° |
| O60 | C59 | C57 | H57 | 79.3° | 122.7° |
| C2 | C7 | C6 | N10 | 179.2° | 180.0° |
| C7 | C2 | N1 | H1A | 179.4° | 0.0° |
| C7 | C2 | N1 | H1B | 59.3° | 179.7° |
| C59 | C11 | N10 | C6 | 111.5° | 88.2° |
| C11 | C59 | C57 | H57 | 160.4° | 118.7° |
| C11 | C59 | O60 | H60 | 68.3° | 176.1° |
| C6 | N10 | C11 | H11 | 10.3° | 34.2° |
| C6 | N10 | C9 | H9 | 180.0° | 180.0° |
| C55 | C25 | C24 | H24A | 50.3° | 55.7° |
| C55 | C25 | C24 | H24B | 69.1° | 64.3° |
| C25 | C55 | C53 | H53 | 111.8° | 97.3° |
| C25 | C55 | O56 | H56 | 62.4° | 176.2° |
| C32 | N28 | C27 | H27 | 97.7° | 22.9° |
| C32 | N28 | C29 | H29 | 178.1° | 179.7° |
| C52 | C36 | C37 | H37 | 179.3° | 178.6° |
| C52 | C30 | C29 | H29 | 5.0° | 0.8° |
| C50 | C40 | C41 | H41 | 180.0° | 179.8° |
| C47 | C49 | H49A | H49B | 144.7° | 145.7° |
| H13 | C13 | C14 | H14A | 57.4° | 67.2° |
| H13 | C13 | C14 | H14B | 63.2° | 172.8° |
| H13 | C13 | C57 | H57 | 95.3° | 146.2° |
| H24A | C24 | C25 | H25 | 171.1° | 65.5° |
| H24B | C24 | C25 | H25 | 51.7° | 174.6° |
| H11 | C11 | C59 | H59 | 168.7° | 146.4° |
| H25 | C25 | C55 | H55 | 103.2° | 124.0° |
| H27 | C27 | C53 | H53 | 108.7° | 160.2° |
| H33A | C33 | C34 | H34A | 63.6° | 76.3° |
| H33A | C33 | C34 | H34B | 177.4° | 43.1° |
| H33B | C33 | C34 | H34A | 54.6° | 43.2° |
| H33B | C33 | C34 | H34B | 64.4° | 162.6° |
| H47 | C47 | C48 | H48A | 1.8° | 0.1° |
| H47 | C47 | C48 | H48B | 142.9° | 145.1° |
| H47 | C47 | C49 | H49A | 1.9° | 145.0° |
| H47 | C47 | C49 | H49B | 142.9° | 0.0° |
| H48A | C48 | C49 | H49A | 0.0° | 145.0° |
| H48A | C48 | C49 | H49B | 141.0° | 0.1° |
| H48B | C48 | C49 | H49A | 141.0° | 0.0° |
| H48B | C48 | C49 | H49B | 0.0° | 145.0° |
| H53 | C53 | C55 | H55 | 3.7° | 21.3° |
| H53 | C53 | O54 | H54 | 57.4° | 56.3° |
| H55 | C55 | O56 | H56 | 57.8° | 61.1° |
| H57 | C57 | C59 | H59 | 45.6° | 0.1° |
| H57 | C57 | O58 | H58 | 53.3° | 57.4° |
| H59 | C59 | O60 | H60 | 55.8° | 61.1° |
