A1ALI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S02 | O01 | doub | 1.42Å | 1.51Å | |
| C04 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.48Å | |
| C10 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N13 | sing | 1.40Å | 1.48Å | |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O19 | S18 | doub | 1.42Å | 1.52Å | |
| O20 | S18 | doub | 1.42Å | 1.52Å | |
| O21 | S18 | sing | 1.52Å | 1.51Å | |
| S18 | C17 | sing | 1.76Å | 1.84Å | |
| C22 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| S24 | C23 | sing | 1.76Å | 1.84Å | |
| O25 | S24 | doub | 1.42Å | 1.51Å | |
| O26 | S24 | doub | 1.42Å | 1.52Å | |
| O27 | S24 | sing | 1.52Å | 1.50Å | |
| N13 | C12 | sing | 1.35Å | 1.46Å | |
| O28 | C12 | doub | 1.22Å | 1.17Å | |
| C12 | C11 | sing | 1.48Å | 1.56Å | |
| C29 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C32 | N31 | sing | 1.35Å | 1.48Å | |
| C34 | N33 | sing | 1.40Å | 1.44Å | |
| C35 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C36 | C35 | sing | 1.40Å | 1.39Å | Aromatic |
| C39 | N38 | sing | 1.40Å | 1.45Å | |
| C40 | C39 | doub | 1.39Å | 1.38Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C42 | C41 | doub | 1.38Å | 1.41Å | Aromatic |
| O44 | S43 | doub | 1.42Å | 1.52Å | |
| O45 | S43 | doub | 1.42Å | 1.50Å | |
| O46 | S43 | sing | 1.52Å | 1.51Å | |
| S43 | C42 | sing | 1.76Å | 1.82Å | |
| C47 | C42 | sing | 1.38Å | 1.37Å | Aromatic |
| C48 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| S49 | C48 | sing | 1.76Å | 1.81Å | |
| O50 | S49 | doub | 1.42Å | 1.50Å | |
| O51 | S49 | doub | 1.42Å | 1.50Å | |
| O52 | S49 | sing | 1.52Å | 1.51Å | |
| N38 | C37 | sing | 1.35Å | 1.46Å | |
| O53 | C37 | doub | 1.22Å | 1.18Å | |
| C37 | C36 | sing | 1.48Å | 1.54Å | |
| C54 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| C55 | C54 | sing | 1.39Å | 1.39Å | Aromatic |
| C58 | N57 | sing | 1.40Å | 1.48Å | |
| C59 | C58 | doub | 1.39Å | 1.38Å | Aromatic |
| C60 | C59 | sing | 1.38Å | 1.39Å | Aromatic |
| C61 | C60 | doub | 1.38Å | 1.39Å | Aromatic |
| O63 | S62 | doub | 1.42Å | 1.51Å | |
| O64 | S62 | doub | 1.42Å | 1.50Å | |
| O65 | S62 | sing | 1.52Å | 1.52Å | |
| S62 | C61 | sing | 1.76Å | 1.81Å | |
| C66 | C61 | sing | 1.38Å | 1.37Å | Aromatic |
| C67 | C66 | doub | 1.38Å | 1.39Å | Aromatic |
| S68 | C67 | sing | 1.76Å | 1.79Å | |
| O69 | S68 | doub | 1.42Å | 1.50Å | |
| O70 | S68 | doub | 1.42Å | 1.51Å | |
| O71 | S68 | sing | 1.52Å | 1.52Å | |
| N57 | C56 | sing | 1.35Å | 1.49Å | |
| O72 | C56 | doub | 1.22Å | 1.18Å | |
| C56 | C55 | sing | 1.48Å | 1.55Å | |
| C73 | C55 | doub | 1.40Å | 1.40Å | Aromatic |
| N33 | C32 | sing | 1.35Å | 1.45Å | |
| O74 | C32 | doub | 1.22Å | 1.17Å | |
| N31 | C30 | sing | 1.40Å | 1.47Å | |
| C75 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.57Å | |
| O76 | C08 | doub | 1.21Å | 1.19Å | |
| N07 | C06 | sing | 1.40Å | 1.47Å | |
| C77 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| O79 | S78 | doub | 1.42Å | 1.51Å | |
| O80 | S78 | doub | 1.42Å | 1.52Å | |
| O81 | S78 | sing | 1.52Å | 1.51Å | |
| S78 | C77 | sing | 1.76Å | 1.82Å | |
| C82 | C77 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | S02 | sing | 1.76Å | 1.83Å | |
| O83 | S02 | doub | 1.42Å | 1.52Å | |
| O84 | S02 | sing | 1.52Å | 1.52Å | |
| C03 | C82 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C75 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | C73 | sing | 1.39Å | 1.39Å | Aromatic |
| C39 | C48 | sing | 1.39Å | 1.39Å | Aromatic |
| C58 | C67 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.08Å | 1.08Å | |
| C47 | H471 | sing | 1.08Å | 1.08Å | |
| C54 | H541 | sing | 1.08Å | 1.08Å | |
| C59 | H591 | sing | 1.08Å | 1.08Å | |
| C60 | H601 | sing | 1.08Å | 1.08Å | |
| C66 | H661 | sing | 1.08Å | 1.08Å | |
| C73 | H731 | sing | 1.08Å | 1.08Å | |
| C75 | H751 | sing | 1.08Å | 1.08Å | |
| C82 | H821 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N31 | H311 | sing | 0.97Å | 1.00Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N38 | H381 | sing | 0.97Å | 1.00Å | |
| N57 | H571 | sing | 0.97Å | 1.00Å | |
| O21 | H1 | sing | 0.97Å | 0.95Å | |
| O27 | H2 | sing | 0.97Å | 0.95Å | |
| O46 | H3 | sing | 0.97Å | 0.95Å | |
| O52 | H4 | sing | 0.97Å | 0.95Å | |
| O65 | H5 | sing | 0.97Å | 0.95Å | |
| O71 | H6 | sing | 0.97Å | 0.95Å | |
| O81 | H7 | sing | 0.97Å | 0.95Å | |
| O84 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | C03 | 112.0° | 106.4° |
| O01 | S02 | O83 | 111.7° | 123.2° |
| O01 | S02 | O84 | 101.8° | 106.4° |
| C03 | C04 | C05 | 119.1° | 120.1° |
| C04 | C03 | S02 | 118.5° | 119.9° |
| C04 | C03 | C82 | 119.9° | 120.2° |
| C03 | C04 | H041 | 120.5° | 119.9° |
| C04 | C05 | C06 | 122.2° | 119.9° |
| C05 | C04 | H041 | 120.5° | 120.0° |
| C04 | C05 | H051 | 118.9° | 120.0° |
| C05 | C06 | N07 | 111.1° | 120.1° |
| C05 | C06 | C77 | 118.8° | 119.9° |
| C06 | C05 | H051 | 118.9° | 120.1° |
| N07 | C08 | C09 | 111.9° | 120.0° |
| N07 | C08 | O76 | 126.2° | 119.9° |
| C08 | N07 | C06 | 137.6° | 120.0° |
| C08 | N07 | H071 | 111.2° | 119.9° |
| C09 | C10 | C11 | 118.6° | 119.9° |
| C10 | C09 | C08 | 125.1° | 120.0° |
| C10 | C09 | C75 | 120.1° | 119.9° |
| C09 | C10 | H101 | 120.7° | 120.1° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C10 | C11 | C29 | 121.0° | 119.9° |
| C11 | C10 | H101 | 120.7° | 120.0° |
| N13 | C14 | C15 | 121.4° | 120.1° |
| C14 | N13 | C12 | 121.5° | 120.0° |
| N13 | C14 | C23 | 119.2° | 120.1° |
| C14 | N13 | H131 | 119.3° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C15 | C14 | C23 | 119.4° | 119.9° |
| C14 | C15 | H151 | 119.8° | 120.1° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H151 | 119.8° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | S18 | 119.9° | 119.9° |
| C16 | C17 | C22 | 119.9° | 120.1° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| O19 | S18 | O20 | 111.1° | 123.2° |
| O19 | S18 | O21 | 101.3° | 106.4° |
| O19 | S18 | C17 | 111.3° | 106.4° |
| O20 | S18 | O21 | 111.3° | 106.4° |
| O20 | S18 | C17 | 110.2° | 106.4° |
| O21 | S18 | C17 | 111.3° | 107.2° |
| S18 | O21 | H1 | 109.5° | 114.0° |
| S18 | C17 | C22 | 120.1° | 120.0° |
| C17 | C22 | C23 | 120.1° | 120.1° |
| C17 | C22 | H221 | 120.0° | 119.9° |
| C22 | C23 | S24 | 119.8° | 120.1° |
| C22 | C23 | C14 | 120.2° | 119.9° |
| C23 | C22 | H221 | 120.0° | 119.9° |
| C23 | S24 | O25 | 111.4° | 106.4° |
| C23 | S24 | O26 | 110.1° | 106.4° |
| C23 | S24 | O27 | 111.2° | 107.2° |
| S24 | C23 | C14 | 120.0° | 120.0° |
| O25 | S24 | O26 | 111.3° | 123.2° |
| O25 | S24 | O27 | 101.3° | 106.4° |
| O26 | S24 | O27 | 111.3° | 106.4° |
| S24 | O27 | H2 | 109.5° | 114.0° |
| N13 | C12 | O28 | 120.7° | 120.0° |
| N13 | C12 | C11 | 121.3° | 120.0° |
| C12 | N13 | H131 | 119.2° | 120.0° |
| O28 | C12 | C11 | 117.9° | 120.0° |
| C12 | C11 | C29 | 118.0° | 120.0° |
| C11 | C29 | C30 | 119.8° | 120.1° |
| C11 | C29 | H291 | 120.1° | 120.0° |
| C29 | C30 | N31 | 124.6° | 119.9° |
| C29 | C30 | C75 | 119.1° | 120.1° |
| C30 | C29 | H291 | 120.1° | 119.9° |
| N31 | C32 | N33 | 114.6° | 120.0° |
| N31 | C32 | O74 | 122.1° | 120.0° |
| C32 | N31 | C30 | 128.6° | 120.0° |
| C32 | N31 | H311 | 115.7° | 120.0° |
| N33 | C34 | C35 | 117.1° | 119.9° |
| C34 | N33 | C32 | 128.2° | 120.0° |
| N33 | C34 | C73 | 123.3° | 119.9° |
| C34 | N33 | H331 | 115.9° | 120.0° |
| C34 | C35 | C36 | 120.7° | 120.1° |
| C35 | C34 | C73 | 119.6° | 120.2° |
| C34 | C35 | H351 | 119.6° | 120.0° |
| C35 | C36 | C37 | 119.4° | 120.0° |
| C35 | C36 | C54 | 119.8° | 119.9° |
| C36 | C35 | H351 | 119.6° | 120.0° |
| N38 | C39 | C40 | 119.9° | 120.1° |
| C39 | N38 | C37 | 118.9° | 120.0° |
| N38 | C39 | C48 | 120.1° | 120.1° |
| C39 | N38 | H381 | 120.6° | 120.0° |
| C39 | C40 | C41 | 120.0° | 119.9° |
| C40 | C39 | C48 | 120.0° | 119.9° |
| C39 | C40 | H401 | 120.0° | 120.1° |
| C40 | C41 | C42 | 120.0° | 120.1° |
| C41 | C40 | H401 | 120.0° | 120.1° |
| C40 | C41 | H411 | 120.0° | 120.0° |
| C41 | C42 | S43 | 120.0° | 120.0° |
| C41 | C42 | C47 | 120.0° | 120.1° |
| C42 | C41 | H411 | 120.0° | 119.9° |
| O44 | S43 | O45 | 111.3° | 123.2° |
| O44 | S43 | O46 | 101.2° | 106.4° |
| O44 | S43 | C42 | 111.3° | 106.4° |
| O45 | S43 | O46 | 111.2° | 106.4° |
| O45 | S43 | C42 | 110.2° | 106.4° |
| O46 | S43 | C42 | 111.3° | 107.2° |
| S43 | O46 | H3 | 109.5° | 114.0° |
| S43 | C42 | C47 | 120.0° | 119.9° |
| C42 | C47 | C48 | 120.0° | 120.1° |
| C42 | C47 | H471 | 120.0° | 120.0° |
| C47 | C48 | S49 | 119.8° | 120.0° |
| C47 | C48 | C39 | 120.0° | 119.9° |
| C48 | C47 | H471 | 119.9° | 120.0° |
| C48 | S49 | O50 | 111.3° | 106.3° |
| C48 | S49 | O51 | 110.2° | 106.4° |
| C48 | S49 | O52 | 111.3° | 107.2° |
| S49 | C48 | C39 | 120.2° | 120.0° |
| O50 | S49 | O51 | 111.2° | 123.2° |
| O50 | S49 | O52 | 101.3° | 106.4° |
| O51 | S49 | O52 | 111.3° | 106.4° |
| S49 | O52 | H4 | 109.5° | 113.9° |
| N38 | C37 | O53 | 119.6° | 120.0° |
| N38 | C37 | C36 | 120.7° | 120.0° |
| C37 | N38 | H381 | 120.5° | 120.0° |
| O53 | C37 | C36 | 119.6° | 120.0° |
| C37 | C36 | C54 | 120.8° | 120.1° |
| C36 | C54 | C55 | 119.6° | 119.9° |
| C36 | C54 | H541 | 120.2° | 120.1° |
| C54 | C55 | C56 | 119.2° | 120.0° |
| C54 | C55 | C73 | 120.6° | 119.9° |
| C55 | C54 | H541 | 120.2° | 120.0° |
| N57 | C58 | C59 | 120.6° | 120.1° |
| C58 | N57 | C56 | 120.7° | 120.0° |
| N57 | C58 | C67 | 119.5° | 120.1° |
| C58 | N57 | H571 | 119.6° | 120.0° |
| C58 | C59 | C60 | 120.0° | 119.9° |
| C59 | C58 | C67 | 119.9° | 119.8° |
| C58 | C59 | H591 | 120.0° | 120.0° |
| C59 | C60 | C61 | 119.9° | 120.1° |
| C60 | C59 | H591 | 120.0° | 120.0° |
| C59 | C60 | H601 | 120.1° | 120.0° |
| C60 | C61 | S62 | 119.9° | 119.9° |
| C60 | C61 | C66 | 120.3° | 120.1° |
| C61 | C60 | H601 | 120.1° | 120.0° |
| O63 | S62 | O64 | 111.9° | 123.2° |
| O63 | S62 | O65 | 101.0° | 106.4° |
| O63 | S62 | C61 | 111.5° | 106.4° |
| O64 | S62 | O65 | 111.5° | 106.4° |
| O64 | S62 | C61 | 110.7° | 106.4° |
| O65 | S62 | C61 | 109.9° | 107.2° |
| S62 | O65 | H5 | 109.5° | 114.0° |
| S62 | C61 | C66 | 119.8° | 120.0° |
| C61 | C66 | C67 | 119.8° | 120.1° |
| C61 | C66 | H661 | 120.0° | 120.0° |
| C66 | C67 | S68 | 119.8° | 120.1° |
| C66 | C67 | C58 | 120.1° | 119.9° |
| C67 | C66 | H661 | 120.1° | 119.9° |
| C67 | S68 | O69 | 110.8° | 106.4° |
| C67 | S68 | O70 | 110.5° | 106.4° |
| C67 | S68 | O71 | 111.3° | 107.2° |
| S68 | C67 | C58 | 120.1° | 120.0° |
| O69 | S68 | O70 | 111.3° | 123.1° |
| O69 | S68 | O71 | 101.5° | 106.4° |
| O70 | S68 | O71 | 111.2° | 106.4° |
| S68 | O71 | H6 | 109.5° | 114.0° |
| N57 | C56 | O72 | 120.8° | 120.0° |
| N57 | C56 | C55 | 120.1° | 120.0° |
| C56 | N57 | H571 | 119.7° | 120.0° |
| O72 | C56 | C55 | 119.1° | 120.0° |
| C56 | C55 | C73 | 120.2° | 120.1° |
| C55 | C73 | C34 | 119.7° | 120.1° |
| C55 | C73 | H731 | 120.2° | 120.0° |
| N33 | C32 | O74 | 123.3° | 120.0° |
| C32 | N33 | H331 | 115.9° | 120.0° |
| N31 | C30 | C75 | 116.3° | 120.0° |
| C30 | N31 | H311 | 115.7° | 120.0° |
| C30 | C75 | C09 | 121.5° | 120.1° |
| C30 | C75 | H751 | 119.3° | 120.0° |
| C09 | C08 | O76 | 121.9° | 120.1° |
| C08 | C09 | C75 | 114.8° | 120.1° |
| N07 | C06 | C77 | 130.0° | 120.1° |
| C06 | N07 | H071 | 111.2° | 120.0° |
| C06 | C77 | S78 | 125.9° | 120.0° |
| C06 | C77 | C82 | 118.7° | 119.9° |
| O79 | S78 | O80 | 110.7° | 123.2° |
| O79 | S78 | O81 | 101.6° | 106.4° |
| O79 | S78 | C77 | 112.7° | 106.4° |
| O80 | S78 | O81 | 110.7° | 106.4° |
| O80 | S78 | C77 | 109.5° | 106.4° |
| O81 | S78 | C77 | 111.4° | 107.2° |
| S78 | O81 | H7 | 109.5° | 114.0° |
| S78 | C77 | C82 | 115.4° | 120.0° |
| C77 | C82 | C03 | 121.3° | 120.0° |
| C77 | C82 | H821 | 119.3° | 120.0° |
| C03 | S02 | O83 | 109.6° | 106.4° |
| C03 | S02 | O84 | 110.1° | 107.2° |
| S02 | C03 | C82 | 121.7° | 119.9° |
| O83 | S02 | O84 | 111.4° | 106.4° |
| S02 | O84 | H8 | 109.5° | 114.1° |
| C03 | C82 | H821 | 119.3° | 119.9° |
| C09 | C75 | H751 | 119.2° | 119.9° |
| C34 | C73 | H731 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | C03 | C04 | 164.8° | 23.8° |
| O01 | S02 | C03 | O83 | 124.6° | 132.9° |
| O01 | S02 | C03 | O84 | 112.5° | 113.5° |
| O01 | S02 | O83 | O84 | 113.1° | 122.9° |
| O01 | S02 | C03 | C82 | 15.4° | 156.5° |
| O01 | S02 | O84 | H8 | 0.0° | 66.5° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C04 | C03 | C82 | C77 | 0.5° | 0.5° |
| C04 | C03 | S02 | C82 | 179.8° | 179.7° |
| C04 | C03 | S02 | O83 | 40.2° | 156.7° |
| C04 | C03 | S02 | O84 | 82.7° | 89.7° |
| C03 | C04 | C05 | H051 | 179.1° | 180.0° |
| C04 | C03 | C82 | H821 | 179.5° | 179.7° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 179.3° | 180.0° |
| C04 | C05 | C06 | C77 | 1.8° | 0.0° |
| C05 | C04 | C03 | S02 | 179.9° | 180.0° |
| C05 | C04 | C03 | C82 | 0.1° | 0.3° |
| C05 | C06 | N07 | C08 | 162.4° | 1.7° |
| C05 | C06 | N07 | C77 | 177.1° | 180.0° |
| C05 | C06 | C77 | S78 | 179.8° | 180.0° |
| C05 | C06 | C77 | C82 | 2.2° | 0.3° |
| C06 | C05 | C04 | H041 | 179.2° | 180.0° |
| C05 | C06 | N07 | H071 | 17.6° | 178.3° |
| N07 | C08 | C09 | C10 | 164.2° | 174.3° |
| N07 | C08 | C09 | O76 | 179.3° | 180.0° |
| C08 | N07 | C06 | H071 | 180.0° | 179.9° |
| C08 | N07 | C06 | C77 | 20.5° | 178.2° |
| N07 | C08 | C09 | C75 | 13.6° | 5.7° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 178.8° | 180.0° |
| C09 | C10 | C11 | C29 | 0.8° | 0.0° |
| C10 | C09 | C75 | C30 | 1.2° | 0.5° |
| C10 | C09 | C08 | C75 | 177.8° | 180.0° |
| C10 | C09 | C08 | O76 | 15.1° | 5.8° |
| C10 | C09 | C75 | H751 | 178.9° | 179.9° |
| C10 | C11 | C12 | N13 | 9.1° | 180.0° |
| C10 | C11 | C12 | O28 | 171.4° | 0.1° |
| C10 | C11 | C12 | C29 | 179.6° | 180.0° |
| C10 | C11 | C29 | C30 | 0.3° | 0.0° |
| C11 | C10 | C09 | C08 | 179.2° | 179.7° |
| C11 | C10 | C09 | C75 | 1.5° | 0.3° |
| C10 | C11 | C29 | H291 | 179.7° | 179.9° |
| N13 | C14 | C15 | C23 | 179.8° | 179.9° |
| N13 | C14 | C15 | C16 | 179.8° | 179.7° |
| N13 | C14 | C23 | C22 | 179.9° | 180.0° |
| N13 | C14 | C23 | S24 | 0.3° | 0.1° |
| C14 | N13 | C12 | H131 | 180.0° | 179.9° |
| C14 | N13 | C12 | O28 | 0.4° | 4.6° |
| C14 | N13 | C12 | C11 | 179.2° | 175.5° |
| N13 | C14 | C15 | H151 | 0.3° | 0.1° |
| C14 | C15 | C16 | H151 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C23 | C22 | 0.1° | 0.1° |
| C15 | C14 | C23 | S24 | 179.9° | 180.0° |
| C15 | C14 | N13 | C12 | 42.0° | 34.3° |
| C14 | C15 | C16 | H161 | 180.0° | 180.0° |
| C15 | C14 | N13 | H131 | 138.0° | 145.8° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | S18 | 179.9° | 179.9° |
| C15 | C16 | C17 | C22 | 0.0° | 0.5° |
| C16 | C15 | C14 | C23 | 0.0° | 0.3° |
| C16 | C17 | S18 | O19 | 88.6° | 156.5° |
| C16 | C17 | S18 | O20 | 35.2° | 23.5° |
| C16 | C17 | S18 | O21 | 159.2° | 90.0° |
| C16 | C17 | S18 | C22 | 179.9° | 179.4° |
| C16 | C17 | C22 | C23 | 0.1° | 0.8° |
| C17 | C16 | C15 | H151 | 179.9° | 179.7° |
| C16 | C17 | C22 | H221 | 179.9° | 180.0° |
| O19 | S18 | O20 | O21 | 112.1° | 122.9° |
| O19 | S18 | O20 | C17 | 123.9° | 123.0° |
| O19 | S18 | O21 | C17 | 118.5° | 113.6° |
| O19 | S18 | C17 | C22 | 91.3° | 24.1° |
| O19 | S18 | O21 | H1 | 0.0° | 66.5° |
| O20 | S18 | O21 | C17 | 123.3° | 113.6° |
| O20 | S18 | C17 | C22 | 144.9° | 157.1° |
| O20 | S18 | O21 | H1 | 118.2° | 66.4° |
| O21 | S18 | C17 | C22 | 21.0° | 89.4° |
| S18 | C17 | C22 | C23 | 180.0° | 179.8° |
| S18 | C17 | C22 | H221 | 0.0° | 0.6° |
| S18 | C17 | C16 | H161 | 0.1° | 0.0° |
| C17 | S18 | O21 | H1 | 118.4° | 180.0° |
| C17 | C22 | C23 | H221 | 180.0° | 179.2° |
| C17 | C22 | C23 | S24 | 180.0° | 179.4° |
| C17 | C22 | C23 | C14 | 0.2° | 0.5° |
| C22 | C17 | C16 | H161 | 180.0° | 179.4° |
| C22 | C23 | S24 | C14 | 179.8° | 179.9° |
| C22 | C23 | S24 | O25 | 116.7° | 83.6° |
| C22 | C23 | S24 | O26 | 7.3° | 143.5° |
| C22 | C23 | S24 | O27 | 131.2° | 29.9° |
| C23 | S24 | O25 | O26 | 123.4° | 123.0° |
| C23 | S24 | O25 | O27 | 118.3° | 114.1° |
| C23 | S24 | O26 | O27 | 123.8° | 114.1° |
| S24 | C23 | C22 | H221 | 0.0° | 0.2° |
| C23 | S24 | O27 | H2 | 118.4° | 180.0° |
| O25 | S24 | O26 | O27 | 112.2° | 122.9° |
| O25 | S24 | C23 | C14 | 63.5° | 96.5° |
| O25 | S24 | O27 | H2 | 0.0° | 66.5° |
| O26 | S24 | C23 | C14 | 172.5° | 36.4° |
| O26 | S24 | O27 | H2 | 118.4° | 66.4° |
| O27 | S24 | C23 | C14 | 48.6° | 150.0° |
| N13 | C12 | O28 | C11 | 179.6° | 179.9° |
| N13 | C12 | C11 | C29 | 170.6° | 0.1° |
| C12 | N13 | C14 | C23 | 137.8° | 145.8° |
| O28 | C12 | C11 | C29 | 9.0° | 180.0° |
| O28 | C12 | N13 | H131 | 179.6° | 175.4° |
| C12 | C11 | C29 | C30 | 179.9° | 180.0° |
| C12 | C11 | C10 | H101 | 1.2° | 0.3° |
| C12 | C11 | C29 | H291 | 0.1° | 0.1° |
| C11 | C12 | N13 | H131 | 0.8° | 4.4° |
| C11 | C29 | C30 | H291 | 180.0° | 179.9° |
| C11 | C29 | C30 | N31 | 179.9° | 180.0° |
| C11 | C29 | C30 | C75 | 0.6° | 0.3° |
| C29 | C11 | C10 | H101 | 179.2° | 179.7° |
| C29 | C30 | N31 | C32 | 12.8° | 161.1° |
| C29 | C30 | N31 | C75 | 179.3° | 179.7° |
| C29 | C30 | C75 | C09 | 0.1° | 0.5° |
| C29 | C30 | C75 | H751 | 179.9° | 180.0° |
| C29 | C30 | N31 | H311 | 167.2° | 18.9° |
| N31 | C32 | N33 | C34 | 179.9° | 175.1° |
| N31 | C32 | N33 | O74 | 180.0° | 180.0° |
| C32 | N31 | C30 | H311 | 180.0° | 180.0° |
| C32 | N31 | C30 | C75 | 167.9° | 19.2° |
| N31 | C32 | N33 | H331 | 0.1° | 4.9° |
| N33 | C34 | C35 | C73 | 179.5° | 179.8° |
| N33 | C34 | C35 | C36 | 179.7° | 180.0° |
| N33 | C34 | C73 | C55 | 180.0° | 179.7° |
| C34 | N33 | C32 | H331 | 180.0° | 180.0° |
| C34 | N33 | C32 | O74 | 0.1° | 4.9° |
| N33 | C34 | C35 | H351 | 0.2° | 0.0° |
| N33 | C34 | C73 | H731 | 0.0° | 0.1° |
| C34 | C35 | C36 | H351 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 179.7° | 180.0° |
| C34 | C35 | C36 | C54 | 0.1° | 0.0° |
| C35 | C34 | C73 | C55 | 0.5° | 0.5° |
| C35 | C34 | N33 | C32 | 173.8° | 20.6° |
| C35 | C34 | C73 | H731 | 179.5° | 179.7° |
| C35 | C34 | N33 | H331 | 6.1° | 159.4° |
| C35 | C36 | C37 | N38 | 121.5° | 0.4° |
| C35 | C36 | C37 | O53 | 58.3° | 179.5° |
| C35 | C36 | C37 | C54 | 179.7° | 180.0° |
| C35 | C36 | C54 | C55 | 0.2° | 0.0° |
| C36 | C35 | C34 | C73 | 0.2° | 0.3° |
| C35 | C36 | C54 | H541 | 179.8° | 179.9° |
| N38 | C39 | C40 | C48 | 179.9° | 179.7° |
| N38 | C39 | C40 | C41 | 179.9° | 180.0° |
| N38 | C39 | C48 | C47 | 179.9° | 179.7° |
| N38 | C39 | C48 | S49 | 0.0° | 0.1° |
| C39 | N38 | C37 | H381 | 180.0° | 180.0° |
| C39 | N38 | C37 | O53 | 0.1° | 4.9° |
| C39 | N38 | C37 | C36 | 179.9° | 175.2° |
| N38 | C39 | C40 | H401 | 0.0° | 0.1° |
| C39 | C40 | C41 | H401 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 0.1° | 0.0° |
| C40 | C39 | C48 | C47 | 0.1° | 0.6° |
| C40 | C39 | C48 | S49 | 179.9° | 179.8° |
| C40 | C39 | N38 | C37 | 96.1° | 1.2° |
| C39 | C40 | C41 | H411 | 180.0° | 180.0° |
| C40 | C39 | N38 | H381 | 83.9° | 178.8° |
| C40 | C41 | C42 | H411 | 180.0° | 180.0° |
| C40 | C41 | C42 | S43 | 180.0° | 179.9° |
| C40 | C41 | C42 | C47 | 0.0° | 0.0° |
| C41 | C40 | C39 | C48 | 0.1° | 0.3° |
| C41 | C42 | S43 | O44 | 137.3° | 156.5° |
| C41 | C42 | S43 | O45 | 98.6° | 23.5° |
| C41 | C42 | S43 | O46 | 25.2° | 90.0° |
| C41 | C42 | S43 | C47 | 180.0° | 180.0° |
| C41 | C42 | C47 | C48 | 0.0° | 0.3° |
| C42 | C41 | C40 | H401 | 179.9° | 179.9° |
| C41 | C42 | C47 | H471 | 180.0° | 180.0° |
| O44 | S43 | O45 | O46 | 112.0° | 123.0° |
| O44 | S43 | O45 | C42 | 124.1° | 123.0° |
| O44 | S43 | O46 | C42 | 118.4° | 113.6° |
| O44 | S43 | C42 | C47 | 42.7° | 23.5° |
| O44 | S43 | O46 | H3 | 0.0° | 66.5° |
| O45 | S43 | O46 | C42 | 123.3° | 113.5° |
| O45 | S43 | C42 | C47 | 81.4° | 156.4° |
| O45 | S43 | O46 | H3 | 118.4° | 66.5° |
| O46 | S43 | C42 | C47 | 154.8° | 90.1° |
| S43 | C42 | C47 | C48 | 180.0° | 179.7° |
| S43 | C42 | C41 | H411 | 0.0° | 0.0° |
| S43 | C42 | C47 | H471 | 0.0° | 0.0° |
| C42 | S43 | O46 | H3 | 118.3° | 179.9° |
| C42 | C47 | C48 | H471 | 180.0° | 179.7° |
| C42 | C47 | C48 | S49 | 179.9° | 179.8° |
| C42 | C47 | C48 | C39 | 0.0° | 0.6° |
| C47 | C42 | C41 | H411 | 180.0° | 180.0° |
| C47 | C48 | S49 | C39 | 179.9° | 179.6° |
| C47 | C48 | S49 | O50 | 89.2° | 90.6° |
| C47 | C48 | S49 | O51 | 146.9° | 136.5° |
| C47 | C48 | S49 | O52 | 23.0° | 22.9° |
| C48 | S49 | O50 | O51 | 123.3° | 122.9° |
| C48 | S49 | O50 | O52 | 118.4° | 114.1° |
| C48 | S49 | O51 | O52 | 124.0° | 114.1° |
| S49 | C48 | C47 | H471 | 0.1° | 0.1° |
| C48 | S49 | O52 | H4 | 118.4° | 179.0° |
| O50 | S49 | O51 | O52 | 112.1° | 123.0° |
| O50 | S49 | C48 | C39 | 90.8° | 89.8° |
| O50 | S49 | O52 | H4 | 0.0° | 67.5° |
| O51 | S49 | C48 | C39 | 33.1° | 43.1° |
| O51 | S49 | O52 | H4 | 118.2° | 65.5° |
| O52 | S49 | C48 | C39 | 157.1° | 156.7° |
| N38 | C37 | O53 | C36 | 179.8° | 179.9° |
| N38 | C37 | C36 | C54 | 58.7° | 179.6° |
| C37 | N38 | C39 | C48 | 83.8° | 178.5° |
| O53 | C37 | C36 | C54 | 121.4° | 0.5° |
| O53 | C37 | N38 | H381 | 179.9° | 175.1° |
| C37 | C36 | C54 | C55 | 179.5° | 179.9° |
| C37 | C36 | C35 | H351 | 0.4° | 0.0° |
| C37 | C36 | C54 | H541 | 0.5° | 0.0° |
| C36 | C37 | N38 | H381 | 0.1° | 4.8° |
| C36 | C54 | C55 | H541 | 180.0° | 179.9° |
| C36 | C54 | C55 | C56 | 179.8° | 180.0° |
| C36 | C54 | C55 | C73 | 0.5° | 0.3° |
| C54 | C36 | C35 | H351 | 179.9° | 180.0° |
| C54 | C55 | C56 | N57 | 179.1° | 179.9° |
| C54 | C55 | C56 | O72 | 0.2° | 0.0° |
| C54 | C55 | C56 | C73 | 179.3° | 179.7° |
| C54 | C55 | C73 | C34 | 0.7° | 0.5° |
| C54 | C55 | C73 | H731 | 179.4° | 179.7° |
| N57 | C58 | C59 | C67 | 179.9° | 179.7° |
| N57 | C58 | C59 | C60 | 179.7° | 180.0° |
| N57 | C58 | C67 | C66 | 179.9° | 179.8° |
| N57 | C58 | C67 | S68 | 0.3° | 0.1° |
| C58 | N57 | C56 | H571 | 180.0° | 180.0° |
| C58 | N57 | C56 | O72 | 0.5° | 4.1° |
| C58 | N57 | C56 | C55 | 179.8° | 175.9° |
| N57 | C58 | C59 | H591 | 0.3° | 0.1° |
| C58 | C59 | C60 | H591 | 180.0° | 179.9° |
| C58 | C59 | C60 | C61 | 0.5° | 0.1° |
| C59 | C58 | C67 | C66 | 0.0° | 0.6° |
| C59 | C58 | C67 | S68 | 179.9° | 179.7° |
| C59 | C58 | N57 | C56 | 48.7° | 27.6° |
| C58 | C59 | C60 | H601 | 179.5° | 180.0° |
| C59 | C58 | N57 | H571 | 131.3° | 152.5° |
| C59 | C60 | C61 | H601 | 180.0° | 179.9° |
| C59 | C60 | C61 | S62 | 179.9° | 180.0° |
| C59 | C60 | C61 | C66 | 0.6° | 0.0° |
| C60 | C59 | C58 | C67 | 0.2° | 0.3° |
| C60 | C61 | S62 | O63 | 171.5° | 156.4° |
| C60 | C61 | S62 | O64 | 46.2° | 23.5° |
| C60 | C61 | S62 | O65 | 77.4° | 90.1° |
| C60 | C61 | S62 | C66 | 179.3° | 180.0° |
| C60 | C61 | C66 | C67 | 0.4° | 0.3° |
| C61 | C60 | C59 | H591 | 179.5° | 180.0° |
| C60 | C61 | C66 | H661 | 179.6° | 179.9° |
| O63 | S62 | O64 | O65 | 112.3° | 122.9° |
| O63 | S62 | O64 | C61 | 125.1° | 123.0° |
| O63 | S62 | O65 | C61 | 117.9° | 113.5° |
| O63 | S62 | C61 | C66 | 9.3° | 23.5° |
| O63 | S62 | O65 | H5 | 0.0° | 66.5° |
| O64 | S62 | O65 | C61 | 123.1° | 113.6° |
| O64 | S62 | C61 | C66 | 134.5° | 156.5° |
| O64 | S62 | O65 | H5 | 119.0° | 66.4° |
| O65 | S62 | C61 | C66 | 101.8° | 90.0° |
| S62 | C61 | C66 | C67 | 179.7° | 179.8° |
| S62 | C61 | C60 | H601 | 0.1° | 0.1° |
| S62 | C61 | C66 | H661 | 0.3° | 0.0° |
| C61 | S62 | O65 | H5 | 117.8° | 180.0° |
| C61 | C66 | C67 | H661 | 180.0° | 179.8° |
| C61 | C66 | C67 | S68 | 179.8° | 179.8° |
| C61 | C66 | C67 | C58 | 0.1° | 0.5° |
| C66 | C61 | C60 | H601 | 179.4° | 179.9° |
| C66 | C67 | S68 | C58 | 179.8° | 179.7° |
| C66 | C67 | S68 | O69 | 15.7° | 83.8° |
| C66 | C67 | S68 | O70 | 108.1° | 143.3° |
| C66 | C67 | S68 | O71 | 127.8° | 29.7° |
| C67 | S68 | O69 | O70 | 123.3° | 123.0° |
| C67 | S68 | O69 | O71 | 118.3° | 114.1° |
| C67 | S68 | O70 | O71 | 124.1° | 114.1° |
| S68 | C67 | C66 | H661 | 0.2° | 0.0° |
| C67 | S68 | O71 | H6 | 117.9° | 180.0° |
| O69 | S68 | O70 | O71 | 112.4° | 122.9° |
| O69 | S68 | C67 | C58 | 164.2° | 96.5° |
| O69 | S68 | O71 | H6 | 0.0° | 66.5° |
| O70 | S68 | C67 | C58 | 72.1° | 36.4° |
| O70 | S68 | O71 | H6 | 118.4° | 66.4° |
| O71 | S68 | C67 | C58 | 52.0° | 150.0° |
| N57 | C56 | O72 | C55 | 179.3° | 180.0° |
| N57 | C56 | C55 | C73 | 0.2° | 0.3° |
| C56 | N57 | C58 | C67 | 131.2° | 152.8° |
| O72 | C56 | C55 | C73 | 179.5° | 179.7° |
| O72 | C56 | N57 | H571 | 179.5° | 175.9° |
| C56 | C55 | C73 | C34 | 179.9° | 179.8° |
| C56 | C55 | C54 | H541 | 0.2° | 0.1° |
| C56 | C55 | C73 | H731 | 0.1° | 0.0° |
| C55 | C56 | N57 | H571 | 0.2° | 4.1° |
| C55 | C73 | C34 | H731 | 180.0° | 179.8° |
| C73 | C55 | C54 | H541 | 179.5° | 179.8° |
| N33 | C32 | N31 | C30 | 180.0° | 174.7° |
| C32 | N33 | C34 | C73 | 6.7° | 159.7° |
| N33 | C32 | N31 | H311 | 0.0° | 5.3° |
| O74 | C32 | N31 | C30 | 0.0° | 5.3° |
| O74 | C32 | N31 | H311 | 180.0° | 174.7° |
| O74 | C32 | N33 | H331 | 179.9° | 175.1° |
| N31 | C30 | C75 | C09 | 179.3° | 179.8° |
| N31 | C30 | C29 | H291 | 0.1° | 0.1° |
| N31 | C30 | C75 | H751 | 0.7° | 0.2° |
| C30 | C75 | C09 | C08 | 179.1° | 179.5° |
| C30 | C75 | C09 | H751 | 180.0° | 179.5° |
| C75 | C30 | C29 | H291 | 179.4° | 179.8° |
| C75 | C30 | N31 | H311 | 12.1° | 160.9° |
| C09 | C08 | N07 | C06 | 179.9° | 174.8° |
| C08 | C09 | C10 | H101 | 0.8° | 0.0° |
| C08 | C09 | C75 | H751 | 0.9° | 0.1° |
| C09 | C08 | N07 | H071 | 0.1° | 5.1° |
| O76 | C08 | N07 | C06 | 0.6° | 5.2° |
| O76 | C08 | C09 | C75 | 167.1° | 174.2° |
| O76 | C08 | N07 | H071 | 179.4° | 174.9° |
| N07 | C06 | C77 | S78 | 2.9° | 0.0° |
| N07 | C06 | C77 | C82 | 179.0° | 179.8° |
| N07 | C06 | C05 | H051 | 0.7° | 0.0° |
| C06 | C77 | S78 | O79 | 64.4° | 91.5° |
| C06 | C77 | S78 | O80 | 172.0° | 41.5° |
| C06 | C77 | S78 | O81 | 49.1° | 155.0° |
| C06 | C77 | S78 | C82 | 178.1° | 179.8° |
| C06 | C77 | C82 | C03 | 1.5° | 0.5° |
| C77 | C06 | C05 | H051 | 178.1° | 180.0° |
| C06 | C77 | C82 | H821 | 178.5° | 179.7° |
| C77 | C06 | N07 | H071 | 159.5° | 1.7° |
| O79 | S78 | O80 | O81 | 111.9° | 122.9° |
| O79 | S78 | O80 | C77 | 124.8° | 123.0° |
| O79 | S78 | O81 | C77 | 120.3° | 113.6° |
| O79 | S78 | C77 | C82 | 113.7° | 88.8° |
| O79 | S78 | O81 | H7 | 0.0° | 67.4° |
| O80 | S78 | O81 | C77 | 122.1° | 113.5° |
| O80 | S78 | C77 | C82 | 9.9° | 138.3° |
| O80 | S78 | O81 | H7 | 117.6° | 65.5° |
| O81 | S78 | C77 | C82 | 132.8° | 24.8° |
| S78 | C77 | C82 | C03 | 179.8° | 179.7° |
| S78 | C77 | C82 | H821 | 0.2° | 0.1° |
| C77 | S78 | O81 | H7 | 120.2° | 179.1° |
| C77 | C82 | C03 | S02 | 179.7° | 179.8° |
| C77 | C82 | C03 | H821 | 180.0° | 179.8° |
| C03 | S02 | O83 | O84 | 122.1° | 114.1° |
| S02 | C03 | C04 | H041 | 0.0° | 0.0° |
| S02 | C03 | C82 | H821 | 0.3° | 0.0° |
| C03 | S02 | O84 | H8 | 118.9° | 180.0° |
| O83 | S02 | C03 | C82 | 140.0° | 23.6° |
| O83 | S02 | O84 | H8 | 119.2° | 66.4° |
| O84 | S02 | C03 | C82 | 97.1° | 90.0° |
| C82 | C03 | C04 | H041 | 179.8° | 179.7° |
| C75 | C09 | C10 | H101 | 178.5° | 180.0° |
| C23 | C14 | C15 | H151 | 180.0° | 180.0° |
| C14 | C23 | C22 | H221 | 179.8° | 179.7° |
| C23 | C14 | N13 | H131 | 42.2° | 34.1° |
| C73 | C34 | C35 | H351 | 179.7° | 179.8° |
| C73 | C34 | N33 | H331 | 173.4° | 20.3° |
| C48 | C39 | C40 | H401 | 179.9° | 179.8° |
| C39 | C48 | C47 | H471 | 180.0° | 179.7° |
| C48 | C39 | N38 | H381 | 96.2° | 1.5° |
| C67 | C58 | C59 | H591 | 179.8° | 179.8° |
| C58 | C67 | C66 | H661 | 179.9° | 179.7° |
| C67 | C58 | N57 | H571 | 48.9° | 27.2° |
| H151 | C15 | C16 | H161 | 0.1° | 0.3° |
| H041 | C04 | C05 | H051 | 0.9° | 0.0° |
| H401 | C40 | C41 | H411 | 0.1° | 0.0° |
| H591 | C59 | C60 | H601 | 0.5° | 0.1° |
