Table 3.
Bond lengths for o-ZnPDT and m-ZnPDT
| BOND | o-ZnPDT | BOND | o-ZnPDT |
|---|---|---|---|
| C1-C2 | 1.42186 | C1′-C2′ | 1.42085 |
| C2-C3 | 1.42200 | C2′-C3′ | 1.42203 |
| C2-C4 | 1.39809 | C2′-C4′ | 1.40421 |
| C4-C5 | 1.23096 | C4′-C5′ | 1.22642 |
| C5-C6 | 1.37774 | C5′-C6′ | 1.38966 |
| C6-C7 | 1.41401 | C6′-C7′ | 1.39793 |
| C6-S1 | 1.76622 | C6′-S1′ | 1.76099 |
| C7-C8 | 1.38077 | C7′-C8′ | 1.39901 |
| C8-C9 | 1.41980 | C8′-C9′ | 1.39235 |
| S1-C9 | 1.77302 | S1′-C9′ | 1.74363 |
| C9-C10 | 1.39719 | C9′-C10′ | 1.45137 |
| C10-N1 | 1.34876 | C10′-N1′ | 1.28973 |
| N1-C11 | 1.41129 | N1′-C11′ | 1.38923 |
| N1-Zn | 1.94290 | —— | —– |
| C11-C12 | 1.40441 | C11′-C12′ | 1.41240 |
| C12-C13 | 1.38909 | C12′-C13′ | 1.38661 |
| C13-C16 | 1.39950 | C13′-C16′ | 1.39841 |
| C11-C14 | 1.42490 | C11′-C14′ | 1.43019 |
| C14-C15 | 1.40415 | C14′-C15′ | 1.40692 |
| C15-C16 | 1.38940 | C15′-C16′ | 1.39140 |
| C14-N2 | 1.42133 | C14′-N2′ | 1.39140 |
| N2-C17 | 1.32037 | N2′-C17′ | 1.28116 |
| N2-Zn | 1.94290 | ——- | ——- |
| Zn-O1 | 2.04892 | ——- | ——- |
| Zn-O2 | 2.01692 | ——- | ——- |
| C17-C18 | 1.40998 | C17′-C18′ | 1.46033 |
| C18-S2 | 1.76353 | C18′-S2′ | 1.74750 |
| C18-C19 | 1.39872 | C18′-C19′ | 1.38738 |
| C19-C20 | 1.39833 | C19′-C20′ | 1.40658 |
| C20-C21 | 1.39748 | C20′-C21′ | 1.38911 |
| S2-C21 | 1.77176 | S2′-C21′ | 1.75841 |
| C21-C22 | 1.38698 | C21′-C22′ | 1.40041 |
| C22-C23 | 1.22618 | C22′-C23′ | 1.22148 |
| C23-C24 | 1.40883 | C23′-C24′ | 1.41390 |
| C24-C25 | 1.41651 | C24′-C25′ | 1.41519 |
| C24-C26 | 1.41648 | C24′-C26′ | 1.41707 |
| ANGLE | o-ZnPDT | ANGLE | o-ZnPDT |
| C6-S1-C9 | 91.15801 | C6′-S1′-C9′ | 91.21665 |
| C4-C5-C6 | 169.26435 | C4′-C5′-C6′ | 174.68969 |
| C9-C10-N1 | 131.28692 | C9′-C10′-N1′ | 131.44237 |
| C10-N1-C11 | 123.47215 | C10′-N1′-C11′ | 124.63288 |
| N1-Zn-N2 | 89.22684 | ——- | ——- |
| C11-N1-Zn | 107.56032 | ——- | ——- |
| C14-N2-Zn | 107.03021 | ——- | ——- |
| O1-Zn-O2 | 98.13725 | ——- | ——- |
| C14-N2-C17 | 122.32526 | C14′-N2′-C17′ | 126.49626 |
| N2-C17-C18 | 122.32526 | N2′-C17′-C18′ | 117.88437 |
| C18-S2-C21 | 92.11041 | C18′-S2′-C21′ | 91.43543 |
| C22-C23-C24 | 170.30390 | C22′-C23′-C24′ | 174.24680 |
| BOND | m-ZnPDT | BOND | m-ZnPDT |
| C1-C2 | 1.41236 | C1′-C2′ | 1.41337 |
| C2-C3 | 1.41255 | C2′-C3′ | 1.41224 |
| C2-C4 | 1.42046 | C2′-C4′ | 1.41906 |
| C4-C5 | 1.22047 | C4′-C5′ | 1.22193 |
| C5-C6 | 1.39833 | C5′-C6′ | 1.39501 |
| C6-C7 | 1.39135 | C6′-C7′ | 1.37504 |
| C6-S1 | 1.76394 | C6′-S1′ | 1.80502 |
| C7-C8 | 1.40218 | C7′-C8′ | 1.42303 |
| C8-C9 | 1.39395 | C8′-C9′ | 1.37409 |
| S1-C9 | 1.75922 | S1′-C9′ | 1.79440 |
| C9-C10 | 1.41723 | C9′-C10′ | 1.46857 |
| C10-N1 | 1.30903 | C10′-N1′ | 1.27878 |
| N1-C11 | 1.44019 | N1′-C11′ | 1.37785 |
| C11-C12 | 1.39640 | C11′-C12′ | 1.41038 |
| C12-C13 | 1.40451 | C12′-C13′ | 1.38970 |
| C13-C16 | 1.39251 | C13′-C16′ | 1.40912 |
| C11-C14 | 1.40642 | C11′-C14′ | 1.41427 |
| C14-C15 | 1.40185 | C14′-C15′ | 1.42512 |
| C15-C16 | 1.41026 | C15′-C16′ | 1.38499 |
| C15-N2 | 1.38870 | C15′-N2′ | 1.43247 |
| N2-C17 | 1.27802 | N2′-C17′ | 1.31627 |
| C17-C18 | 1.48828 | C17′-C18′ | 1.40972 |
| C18-S2 | 1.78533 | C18′-S2′ | 1.75903 |
| C18-C19 | 1.37287 | C18′-C19′ | 1.39911 |
| C19-C20 | 1.42486 | C19′-C20′ | 1.39690 |
| C20-C21 | 1.37495 | C20′-C21′ | 1.39669 |
| S2-C21 | 1.78017 | S2′-C21′ | 1.75919 |
| C21-C22 | 1.40513 | C21′-C22′ | 1.39778 |
| C22-C23 | 1.22401 | C22′-C23′ | 1.22084 |
| C23-C24 | 1.42425 | C23′-C24′ | 1.41973 |
| C24-C25 | 1.41129 | C24′-C25′ | 1.41229 |
| C24-C26 | 1.41258 | C24′-C26′ | 1.41232 |
| N1-Zn1 | 1.98962 | S1′-Zn2 | 2.40675 |
| Zn1-O1 | 2.01367 | Zn2-O3 | 2.00445 |
| Zn1-O2 | 2.01418 | Zn2-N2′ | 1.99121 |
| ANGLE | m-ZnPDT | ANGLE | m-ZnPDT |
| C6-S1-C9 | 91.50628 | C6′-S1′-C9′ | 92.36433 |
| C4-C5-C6 | 178.39556 | C4′-C5′-C6′ | 176.19523 |
| C9-C10-N1 | 127.20977 | C9′-C10′-N1′ | 133.11961 |
| C10-N1-C11 | 121.37813 | C10′-N1′-C11′ | 125.48684 |
| C15-N2-C17 | 126.38251 | C15′-N2′-C17′ | 122.13497 |
| N2-C17-C18 | 133.58092 | N2′-C17′-C18′ | 126.67908 |
| C18-S2-C21 | 92.97866 | C18′-S2′-C21′ | 91.15672 |
| C22-C23-C24 | 174.32403 | C22′-C23′-C24′ | 176.68674 |
| C10-N1-Zn1 | 176.68674 | S1′-Zn2-N2′ | 132.89784 |
| C11-N1-Zn1 | 91.95766 | S1′-Zn2-O3 | 110.41066 |
| N1-Zn1-O1 | 121.11266 | N2′-Zn2-O3 | 116.31018 |
| N1-Zn1-O2 | 105.11015 | —— | —– |