Table A2.
Partial Charges, Topology, and Atom Type Assignments
| Charges | |||||
|---|---|---|---|---|---|
| Atom | Type | Topology | 1R(+)-B[c]Ph | 1S(–)-B[c]Ph | |
| dA: | HO5 | HO | M | 0.369402 | 0.384554 |
| O5′ | OH | M | −0.597676 | −0.640506 | |
| C5′ | CT | M | 0.063023 | 0.215272 | |
| H5′1 | H1 | E | 0.077803 | 0.032584 | |
| H5′2 | H1 | E | 0.121727 | 0.075972 | |
| C4′ | CT | M | 0.032341 | 0.003844 | |
| H4′ | H1 | E | 0.115023 | 0.093768 | |
| O1′ | OS | S | −0.356514 | −0.350765 | |
| C1′ | CT | B | 0.054737 | −0.002370 | |
| H1′ | H2 | E | 0.127963 | 0.199964 | |
| N9 | N* | S | 0.039077 | −0.029234 | |
| C8P | CK | B | −0.016961 | 0.051096 | |
| H8P | H5 | E | 0.173580 | 0.192984 | |
| N7 | NB | S | −0.427606 | −0.485960 | |
| C5P | CB | S | 0.024748 | 0.071670 | |
| C4P | CB | S | 0.375799 | 0.411124 | |
| N3 | NC | S | −0.688109 | −0.737523 | |
| C2P | CQ | B | 0.591722 | 0.627065 | |
| H2P | H5 | E | 0.046343 | 0.040777 | |
| N1 | NC | S | −0.644863 | −0.654923 | |
| C6P | CA | S | 0.483293 | 0.463303 | |
| N6 | N2 | B | −0.562482 | −0.546219 | |
| HN6 | H | E | 0.333586 | 0.329206 | |
| C3′ | CT | M | 0.205377 | 0.337776 | |
| H3′ | H1 | E | 0.126271 | 0.093759 | |
| C2′ | CT | B | −0.130653 | −0.267874 | |
| H2′1 | HC | E | 0.083002 | 0.118957 | |
| H2′2 | HC | E | 0.067844 | 0.075082 | |
| O3′ | OH | M | −0.651333 | −0.673750 | |
| HO3 | HO | M | 0.408315 | 0.413234 | |
| B[c]Ph: | C1Z | CT | B | −0.012501 | 0.009626 |
| H1Z | H1 | E | 0.148079 | 0.128628 | |
| C2Z | CT | 3 | 0.009910 | 0.067960 | |
| H2Z | H1 | E | 0.156274 | 0.147212 | |
| O2Z | OH | S | −0.600130 | −0.610844 | |
| HO2Z | HO | E | 0.373496 | 0.372272 | |
| C3Z | CT | 3 | 0.201143 | 0.200388 | |
| H3Z | H1 | E | 0.111411 | 0.094092 | |
| O3Z | OH | S | −0.657781 | −0.659476 | |
| HO3Z | HO | E | 0.426531 | 0.419514 | |
| C4Z | CT | 3 | 0.156935 | 0.226752 | |
| H4Z | H1 | E | 0.037687 | 0.015203 | |
| O4Z | OH | S | −0.631642 | −0.644431 | |
| HO4Z | HO | E | 0.411246 | 0.411158 | |
| C4A | CA | S | 0.020305 | 0.002818 | |
| C5Z | CA | B | −0.126848 | −0.150585 | |
| H5Z | HA | E | 0.145944 | 0.149816 | |
| C6Z | CA | B | −0.234776 | −0.201667 | |
| H6Z | HA | E | 0.161741 | 0.155844 | |
| C6A | CA | S | 0.064061 | 0.065413 | |
| C7Z | CA | B | −0.125625 | −0.164495 | |
| H7Z | HA | E | 0.130481 | 0.137207 | |
| C8Z | CA | B | −0.267977 | −0.215210 | |
| H8Z | HA | E | 0.155668 | 0.144279 | |
| C8A | CA | S | 0.179590 | 0.148056 | |
| C9Z | CA | B | −0.209005 | −0.214245 | |
| H9Z | HA | E | 0.147059 | 0.152141 | |
| C10 | CA | B | −0.136028 | −0.150137 | |
| H10 | HA | E | 0.136226 | 0.138240 | |
| C11 | CA | B | −0.110064 | −0.060934 | |
| H11 | HA | E | 0.138868 | 0.108273 | |
| C12 | CA | B | −0.236757 | −0.301061 | |
| H12 | HA | E | 0.167586 | 0.194036 | |
| C8B | CA | S | 0.065726 | 0.089404 | |
| C6B | CA | S | −0.011029 | 0.010791 | |
| C4B | CA | E | −0.030583 | −0.058906 | |