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view CADDSuite-1.6/data/bond_lengths/bond_lengths_mmff94.ini @ 8:dbb480e39d95 draft
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| author | marcel |
|---|---|
| date | Sat, 15 Dec 2012 13:15:46 -0500 |
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[BondLengths] key:I key:deg_I key:J key:deg_J key:order value:r0 @unit_r0=Angstrom ; ; ; I deg_I J deg_J order r0 --- ------- --- ------- ------- --------- C 1 C 1 1 1.508 C 1 C 2 1 1.508 C 1 C 3 1 1.508 C 1 C 4 1 1.5086 C 2 C 1 1 1.508 C 2 C 2 1 1.5086 C 2 C 3 1 1.5072 C 2 C 4 1 1.5093 C 3 C 1 1 1.508 C 3 C 2 1 1.5072 C 3 C 3 1 1.5066 C 3 C 4 1 1.51 C 4 C 1 1 1.5086 C 4 C 2 1 1.5093 C 4 C 3 1 1.51 C 4 C 4 1 1.5121 C 1 C 1 2 1.333 C 1 C 2 2 1.333 C 1 C 3 2 1.3333 C 1 C 4 2 1.344 C 2 C 1 2 1.333 C 2 C 2 2 1.3333 C 2 C 3 2 1.3341 C 2 C 4 2 1.3453 C 3 C 1 2 1.3333 C 3 C 2 2 1.3341 C 3 C 3 2 1.3358 C 3 C 4 2 1.3477 C 4 C 1 2 1.344 C 4 C 2 2 1.3453 C 4 C 3 2 1.3477 C 4 C 4 2 1.3624 C 1 C 1 3 1.192 C 1 C 2 3 1.4529 C 1 C 3 3 1.192 C 1 C 4 3 1.1917 C 2 C 1 3 1.452 C 2 C 2 3 1.211 C 2 C 3 3 1.3034 C 2 C 4 3 1.4768 C 3 C 1 3 1.192 C 3 C 2 3 1.299 C 3 C 3 3 1.3358 C 3 C 4 3 1.4835 C 4 C 1 3 1.1917 C 4 C 2 3 1.468 C 4 C 3 3 1.4833 C 4 C 4 3 1.5121 C 1 N 1 1 1.4556 C 1 N 2 1 1.4556 C 1 N 3 1 1.451 C 1 N 4 1 1.4801 C 1 N 5 1 1.5343 C 2 N 1 1 1.4556 C 2 N 3 1 1.4508 C 2 N 4 1 1.4808 C 3 N 1 1 1.4556 C 3 N 3 1 1.4507 C 3 N 4 1 1.4814 C 4 N 1 1 1.4545 C 4 N 3 1 1.452 C 4 N 4 1 1.4757 C 1 N 1 2 1.29 C 1 N 2 2 1.29 C 1 N 3 2 1.28 C 1 N 4 2 1.2913 C 1 N 5 2 1.2904 C 2 N 1 2 1.29 C 2 N 2 2 1.289 C 2 N 3 2 1.2811 C 2 N 4 2 1.2904 C 2 N 5 2 1.2901 C 3 N 1 2 1.2866 C 3 N 2 2 1.2868 C 3 N 3 2 1.2798 C 3 N 4 2 1.2881 C 3 N 5 2 1.2904 C 4 N 1 2 1.3265 C 4 N 2 2 1.3277 C 4 N 3 2 1.29 C 4 N 4 2 1.3347 C 4 N 5 2 1.3364 C 1 N 1 3 1.3756 C 1 N 2 3 1.2075 C 1 N 3 3 1.3756 C 1 N 4 3 1.4018 C 1 N 5 3 1.4163 C 2 N 1 3 1.1897 C 3 N 1 3 1.1154 C 4 N 1 3 1.3758 C 1 O 1 1 1.402 C 1 O 2 1 1.418 C 1 O 3 1 1.402 C 2 O 1 1 1.402 C 2 O 2 1 1.4184 C 2 O 3 1 1.4023 C 3 O 1 1 1.402 C 3 O 2 1 1.4176 C 3 O 3 1 1.4025 C 4 O 1 1 1.3246 C 4 O 2 1 1.4157 C 4 O 3 1 1.4014 C 1 O 1 2 1.222 C 1 O 2 2 1.29 C 1 O 3 2 1.222 C 2 O 1 2 1.222 C 2 O 2 2 1.2905 C 3 O 1 2 1.2246 C 3 O 2 2 1.2928 C 4 O 1 2 1.2649 C 4 O 2 2 1.3136 C 1 O 1 3 1.062 C 1 O 2 3 1.062 C 1 O 3 3 1.062 C 2 O 1 3 1.3947 C 2 O 3 3 1.4092 C 3 O 1 3 1.0599 C 3 O 3 3 1.3525 C 4 O 1 3 1.0617 C 4 O 3 3 1.4161 C 1 P 1 1 1.8346 C 1 P 2 1 1.8347 C 1 P 3 1 1.83 C 1 P 4 1 1.7992 C 1 P 5 1 2.0222 C 1 P 6 1 2.2431 C 2 P 1 1 1.8347 C 2 P 3 1 1.8304 C 2 P 4 1 1.7982 C 3 P 1 1 1.8347 C 3 P 3 1 1.8299 C 3 P 4 1 1.7971 C 4 P 1 1 1.8321 C 4 P 3 1 1.8344 C 4 P 4 1 1.7955 C 1 P 1 2 1.6347 C 1 P 2 2 1.71 C 1 P 3 2 1.6346 C 1 P 4 2 1.6475 C 1 P 5 2 1.6547 C 1 P 6 2 1.6704 C 2 P 1 2 1.6347 C 2 P 2 2 1.7099 C 3 P 1 2 1.6347 C 3 P 2 2 1.7011 C 4 P 1 2 1.6743 C 4 P 2 2 1.7554 C 1 P 1 3 1.4947 C 1 P 2 3 1.4947 C 1 P 3 3 1.4947 C 1 P 4 3 1.5018 C 1 P 5 3 1.5058 C 1 P 6 3 1.5137 C 2 P 1 3 1.7624 C 3 P 1 3 1.4947 C 4 P 1 3 1.494 C 1 S 1 1 1.801 C 1 S 2 1 1.805 C 1 S 3 1 1.805 C 1 S 4 1 1.7882 C 1 S 5 1 1.779 C 1 S 6 1 1.7789 C 2 S 1 1 1.801 C 2 S 2 1 1.8055 C 2 S 3 1 1.805 C 2 S 4 1 1.7875 C 2 S 5 1 1.778 C 2 S 6 1 1.7802 C 3 S 1 1 1.801 C 3 S 2 1 1.8052 C 3 S 3 1 1.8051 C 3 S 4 1 1.7868 C 3 S 5 1 1.777 C 3 S 6 1 1.777 C 4 S 1 1 1.8265 C 4 S 2 1 1.804 C 4 S 3 1 1.8042 C 4 S 4 1 1.786 C 4 S 5 1 1.7765 C 4 S 6 1 1.7805 C 1 S 1 2 1.665 C 1 S 2 2 1.665 C 1 S 3 2 1.665 C 1 S 4 2 1.6803 C 1 S 5 2 1.6889 C 1 S 6 2 1.7087 C 2 S 1 2 1.665 C 3 S 1 2 1.6701 C 4 S 1 2 1.7243 C 1 S 1 3 1.4584 C 1 S 2 3 1.4584 C 1 S 3 3 1.4584 C 1 S 4 3 1.4502 C 1 S 5 3 1.4442 C 1 S 6 3 1.4468 C 2 S 1 3 1.7357 C 2 S 2 3 1.7594 C 2 S 3 3 1.7704 C 2 S 4 3 1.741 C 2 S 5 3 1.7226 C 2 S 6 3 1.7233 C 3 S 1 3 1.7187 C 3 S 2 3 1.7203 C 3 S 3 3 1.7213 C 3 S 4 3 1.6958 C 3 S 5 3 1.6865 C 3 S 6 3 1.6844 C 4 S 1 3 1.8039 C 4 S 2 3 1.804 C 4 S 3 3 1.8042 C 4 S 4 3 1.786 C 4 S 5 3 1.7765 C 4 S 6 3 1.7805 C 1 H 1 1 1.093 C 2 H 1 1 1.093 C 3 H 1 1 1.093 C 4 H 1 1 1.0922 C 1 H 1 2 1.083 C 2 H 1 2 1.083 C 3 H 1 2 1.0826 C 4 H 1 2 1.0922 C 1 H 1 3 1.0907 C 2 H 1 3 1.0701 C 3 H 1 3 1.0826 C 4 H 1 3 1.0922 C 1 Cl 1 1 1.773 C 1 Cl 2 1 1.773 C 1 Cl 3 1 1.773 C 1 Cl 4 1 1.7993 C 2 Cl 1 1 1.773 C 3 Cl 1 1 1.773 C 4 Cl 1 1 1.767 C 1 Cl 1 2 1.72 C 1 Cl 2 2 1.72 C 1 Cl 3 2 1.72 C 1 Cl 4 2 1.7425 C 2 Cl 1 2 1.72 C 3 Cl 1 2 1.7018 C 4 Cl 1 2 1.767 C 1 Cl 1 3 1.4231 C 1 Cl 2 3 1.4231 C 1 Cl 3 3 1.4231 C 1 Cl 4 3 1.4294 C 2 Cl 1 3 1.774 C 3 Cl 1 3 1.7018 C 4 Cl 1 3 1.767 N 1 C 1 1 1.4556 N 1 C 2 1 1.4556 N 1 C 3 1 1.4556 N 1 C 4 1 1.4545 N 2 C 1 1 1.4556 N 3 C 1 1 1.451 N 3 C 2 1 1.4508 N 3 C 3 1 1.4507 N 3 C 4 1 1.452 N 4 C 1 1 1.4801 N 4 C 2 1 1.4808 N 4 C 3 1 1.4814 N 4 C 4 1 1.4757 N 5 C 1 1 1.5343 N 1 C 1 2 1.29 N 1 C 2 2 1.29 N 1 C 3 2 1.2866 N 1 C 4 2 1.3265 N 2 C 1 2 1.29 N 2 C 2 2 1.289 N 2 C 3 2 1.2868 N 2 C 4 2 1.3278 N 3 C 1 2 1.28 N 3 C 2 2 1.2811 N 3 C 3 2 1.2798 N 3 C 4 2 1.29 N 4 C 1 2 1.2913 N 4 C 2 2 1.2904 N 4 C 3 2 1.2881 N 4 C 4 2 1.3347 N 5 C 1 2 1.2904 N 5 C 2 2 1.29 N 5 C 3 2 1.2894 N 5 C 4 2 1.3364 N 1 C 1 3 1.3756 N 1 C 2 3 1.1897 N 1 C 3 3 1.1154 N 1 C 4 3 1.3758 N 2 C 1 3 1.2047 N 3 C 1 3 1.3756 N 4 C 1 3 1.4018 N 5 C 1 3 1.4163 N 1 N 1 1 1.452 N 1 N 2 1 1.452 N 1 N 3 1 1.452 N 1 N 4 1 1.4477 N 1 N 5 1 1.559 N 2 N 1 1 1.452 N 3 N 1 1 1.452 N 3 N 3 1 1.4347 N 3 N 4 1 1.4209 N 4 N 1 1 1.4477 N 4 N 3 1 1.4209 N 4 N 4 1 1.5959 N 5 N 1 1 1.559 N 1 N 1 2 1.243 N 1 N 2 2 1.243 N 1 N 3 2 1.3196 N 1 N 4 2 1.2464 N 1 N 5 2 1.2479 N 2 N 1 2 1.243 N 2 N 2 2 1.2458 N 2 N 3 2 1.3274 N 2 N 4 2 1.2558 N 2 N 5 2 1.262 N 3 N 1 2 1.3196 N 3 N 2 2 1.3274 N 3 N 3 2 1.2614 N 3 N 4 2 1.3566 N 3 N 5 2 1.3758 N 4 N 1 2 1.2464 N 4 N 2 2 1.2558 N 4 N 3 2 1.3565 N 4 N 4 2 1.2902 N 4 N 5 2 1.3128 N 5 N 1 2 1.2479 N 5 N 2 2 1.262 N 5 N 3 2 1.3758 N 5 N 4 2 1.3128 N 5 N 5 2 1.3457 N 1 N 1 3 1.112 N 1 N 2 3 1.1265 N 1 N 3 3 1.112 N 1 N 4 3 1.1212 N 1 N 5 3 1.1263 N 2 N 1 3 1.1265 N 3 N 1 3 1.1121 N 4 N 1 3 1.1212 N 5 N 1 3 1.1263 N 1 O 1 1 1.4175 N 1 O 2 1 1.4175 N 1 O 3 1 1.4175 N 2 O 1 1 1.4175 N 3 O 1 1 1.3875 N 3 O 2 1 1.4537 N 3 O 3 1 1.4468 N 4 O 1 1 1.385 N 4 O 2 1 1.4329 N 4 O 3 1 1.4762 N 5 O 1 1 1.4778 N 1 O 1 2 1.235 N 1 O 2 2 1.2175 N 1 O 3 2 1.235 N 2 O 1 2 1.235 N 3 O 1 2 1.235 N 4 O 1 2 1.2441 N 5 O 1 2 1.2506 N 1 O 1 3 1.3375 N 1 O 2 3 1.3375 N 1 O 3 3 1.3375 N 2 O 1 3 1.4103 N 3 O 1 3 1.3375 N 4 O 1 3 1.3616 N 5 O 1 3 1.376 N 1 P 1 1 1.7389 N 1 P 2 1 1.7389 N 1 P 3 1 1.7389 N 1 P 4 1 1.7303 N 1 P 5 1 1.7713 N 1 P 6 1 1.7981 N 2 P 1 1 1.7389 N 3 P 1 1 1.7389 N 3 P 3 1 1.6998 N 3 P 4 1 1.6531 N 4 P 1 1 1.7339 N 4 P 3 1 1.7493 N 4 P 4 1 1.7184 N 5 P 1 1 1.9769 N 1 P 1 2 1.5389 N 1 P 2 2 1.5389 N 1 P 3 2 1.5389 N 1 P 4 2 1.5479 N 1 P 5 2 1.5531 N 1 P 6 2 1.5625 N 2 P 1 2 1.5389 N 3 P 1 2 1.5389 N 4 P 1 2 1.566 N 5 P 1 2 1.58 N 1 P 1 3 1.6589 N 1 P 2 3 1.6589 N 1 P 3 3 1.6589 N 1 P 4 3 1.6736 N 1 P 5 3 1.6823 N 1 P 6 3 1.7 N 2 P 1 3 1.6808 N 3 P 1 3 1.6589 N 4 P 1 3 1.7072 N 5 P 1 3 1.7778 N 1 S 1 1 1.7181 N 1 S 2 1 1.7181 N 1 S 3 1 1.7181 N 1 S 4 1 1.6908 N 1 S 5 1 1.6742 N 1 S 6 1 1.6812 N 2 S 1 1 1.7181 N 3 S 1 1 1.652 N 3 S 2 1 1.6536 N 3 S 3 1 1.6568 N 3 S 4 1 1.6347 N 3 S 5 1 1.6265 N 3 S 6 1 1.6263 N 4 S 1 1 1.7132 N 4 S 2 1 1.7215 N 4 S 3 1 1.7302 N 4 S 4 1 1.7048 N 4 S 5 1 1.7001 N 4 S 6 1 1.7058 N 5 S 1 1 1.8398 N 1 S 1 2 1.5181 N 1 S 2 2 1.5181 N 1 S 3 2 1.5181 N 1 S 4 2 1.5063 N 1 S 5 2 1.4972 N 1 S 6 2 1.5004 N 2 S 1 2 1.5181 N 3 S 1 2 1.5181 N 3 S 2 2 1.5188 N 3 S 3 2 1.5191 N 3 S 4 2 1.5103 N 3 S 5 2 1.5064 N 3 S 6 2 1.5047 N 4 S 1 2 1.5442 N 5 S 1 2 1.5591 N 1 S 1 3 1.6381 N 1 S 2 3 1.6381 N 1 S 3 3 1.6381 N 1 S 4 3 1.6171 N 1 S 5 3 1.607 N 1 S 6 3 1.6054 N 2 S 1 3 1.7147 N 3 S 1 3 1.6381 N 4 S 1 3 1.6849 N 5 S 1 3 1.7141 N 1 H 1 1 1.0189 N 2 H 1 1 1.0189 N 3 H 1 1 1.019 N 4 H 1 1 1.0268 N 5 H 1 1 1.0449 N 1 H 1 2 1.0189 N 2 H 1 2 1.0189 N 3 H 1 2 1.028 N 4 H 1 2 1.0319 N 5 H 1 2 1.0449 N 1 H 1 3 1.0189 N 2 H 1 3 1.0268 N 3 H 1 3 1.0189 N 4 H 1 3 1.0319 N 5 H 1 3 1.0449 N 1 Cl 1 1 1.7292 N 1 Cl 2 1 1.7291 N 1 Cl 3 1 1.7292 N 1 Cl 4 1 1.7485 N 2 Cl 1 1 1.7292 N 3 Cl 1 1 1.761 N 4 Cl 1 1 1.725 N 5 Cl 1 1 1.8244 N 1 Cl 1 2 1.5292 N 1 Cl 2 2 1.5292 N 1 Cl 3 2 1.5292 N 1 Cl 4 2 1.5376 N 2 Cl 1 2 1.5292 N 3 Cl 1 2 1.5292 N 4 Cl 1 2 1.5515 N 5 Cl 1 2 1.5638 N 1 Cl 1 3 1.6492 N 1 Cl 2 3 1.6492 N 1 Cl 3 3 1.6492 N 1 Cl 4 3 1.6631 N 2 Cl 1 3 1.6958 N 3 Cl 1 3 1.6492 N 4 Cl 1 3 1.6884 N 5 Cl 1 3 1.7114 O 1 C 1 1 1.402 O 1 C 2 1 1.402 O 1 C 3 1 1.402 O 1 C 4 1 1.3246 O 2 C 1 1 1.418 O 2 C 2 1 1.4184 O 2 C 3 1 1.4184 O 2 C 4 1 1.4157 O 3 C 1 1 1.402 O 3 C 2 1 1.4023 O 3 C 3 1 1.4025 O 3 C 4 1 1.4019 O 1 C 1 2 1.222 O 1 C 2 2 1.222 O 1 C 3 2 1.2246 O 1 C 4 2 1.2649 O 2 C 1 2 1.29 O 2 C 2 2 1.2905 O 2 C 3 2 1.2928 O 2 C 4 2 1.3136 O 3 C 1 2 1.222 O 1 C 1 3 1.062 O 1 C 2 3 1.3947 O 1 C 3 3 1.06 O 1 C 4 3 1.0617 O 2 C 1 3 1.062 O 3 C 1 3 1.062 O 3 C 2 3 1.4126 O 3 C 3 3 1.3525 O 3 C 4 3 1.4181 O 1 N 1 1 1.4175 O 1 N 2 1 1.4175 O 1 N 3 1 1.3875 O 1 N 4 1 1.385 O 1 N 5 1 1.4778 O 2 N 1 1 1.4175 O 2 N 3 1 1.4538 O 2 N 4 1 1.4329 O 3 N 1 1 1.4175 O 3 N 3 1 1.4468 O 3 N 4 1 1.4762 O 1 N 1 2 1.235 O 1 N 2 2 1.235 O 1 N 3 2 1.235 O 1 N 4 2 1.2441 O 1 N 5 2 1.2506 O 2 N 1 2 1.2175 O 3 N 1 2 1.235 O 1 N 1 3 1.3375 O 1 N 2 3 1.4103 O 1 N 3 3 1.3374 O 1 N 4 3 1.3616 O 1 N 5 3 1.376 O 2 N 1 3 1.3375 O 3 N 1 3 1.3375 O 1 O 1 1 1.432 O 1 O 2 1 1.432 O 1 O 3 1 1.432 O 2 O 1 1 1.432 O 2 O 2 1 1.4659 O 2 O 3 1 1.4468 O 3 O 1 1 1.432 O 3 O 2 1 1.4468 O 3 O 3 1 1.4631 O 1 O 1 2 1.232 O 1 O 2 2 1.232 O 1 O 3 2 1.232 O 2 O 1 2 1.232 O 2 O 2 2 1.2369 O 2 O 3 2 1.2375 O 3 O 1 2 1.232 O 3 O 2 2 1.2375 O 3 O 3 2 1.4667 O 1 O 1 3 1.092 O 1 O 2 3 1.092 O 1 O 3 3 1.092 O 2 O 1 3 1.092 O 3 O 1 3 1.092 O 3 O 3 3 1.4667 O 1 P 1 1 1.51 O 1 P 2 1 1.51 O 1 P 3 1 1.6467 O 1 P 4 1 1.5102 O 1 P 5 1 1.5119 O 1 P 6 1 1.5149 O 2 P 1 1 1.63 O 2 P 2 1 1.6298 O 2 P 3 1 1.6192 O 2 P 4 1 1.6219 O 2 P 5 1 1.6147 O 2 P 6 1 1.6169 O 3 P 1 1 1.6767 O 3 P 2 1 1.6765 O 3 P 3 1 1.6799 O 3 P 4 1 1.6668 O 3 P 5 1 1.6617 O 3 P 6 1 1.6635 O 1 P 1 2 1.4767 O 1 P 2 2 1.4767 O 1 P 3 2 1.4767 O 1 P 4 2 1.474 O 1 P 5 2 1.4732 O 1 P 6 2 1.4742 O 2 P 1 2 1.4767 O 2 P 2 2 1.4766 O 2 P 3 2 1.476 O 2 P 4 2 1.4729 O 2 P 5 2 1.4709 O 2 P 6 2 1.4712 O 3 P 1 2 1.63 O 3 P 2 2 1.6298 O 3 P 3 2 1.6293 O 3 P 4 2 1.6213 O 3 P 5 2 1.6135 O 3 P 6 2 1.6154 O 1 P 1 3 1.3367 O 1 P 2 3 1.3367 O 1 P 3 3 1.3367 O 1 P 4 3 1.3349 O 1 P 5 3 1.334 O 1 P 6 3 1.3342 O 2 P 1 3 1.3367 O 3 P 1 3 1.63 O 3 P 2 3 1.6298 O 3 P 3 3 1.6293 O 3 P 4 3 1.6213 O 3 P 5 3 1.6135 O 3 P 6 3 1.6154 O 1 S 1 1 1.6632 O 1 S 2 1 1.6632 O 1 S 3 1 1.661 O 1 S 4 1 1.6179 O 1 S 5 1 1.6344 O 1 S 6 1 1.633 O 2 S 1 1 1.661 O 2 S 2 1 1.6636 O 2 S 3 1 1.6638 O 2 S 4 1 1.6478 O 2 S 5 1 1.6402 O 2 S 6 1 1.6398 O 3 S 1 1 1.6632 O 3 S 2 1 1.6606 O 3 S 3 1 1.6738 O 3 S 4 1 1.6549 O 3 S 5 1 1.6498 O 3 S 6 1 1.6489 O 1 S 1 2 1.5 O 1 S 2 2 1.5 O 1 S 3 2 1.5 O 1 S 4 2 1.5008 O 1 S 5 2 1.503 O 1 S 6 2 1.5062 O 2 S 1 2 1.4632 O 3 S 1 2 1.5 O 1 S 1 3 1.3232 O 1 S 2 3 1.3232 O 1 S 3 3 1.3232 O 1 S 4 3 1.3194 O 1 S 5 3 1.3167 O 1 S 6 3 1.3164 O 2 S 1 3 1.3232 O 2 S 3 3 1.6638 O 2 S 4 3 1.6478 O 2 S 5 3 1.6402 O 2 S 6 3 1.6398 O 3 S 1 3 1.661 O 3 S 2 3 1.6593 O 3 S 3 3 1.6685 O 3 S 4 3 1.6505 O 3 S 5 3 1.6437 O 3 S 6 3 1.6421 O 1 H 1 1 0.97781 O 2 H 1 1 0.969 O 3 H 1 1 0.991 O 1 H 1 2 0.97781 O 2 H 1 2 0.987 O 3 H 1 2 0.97781 O 1 H 1 3 0.991 O 2 H 1 3 0.97781 O 3 H 1 3 0.97781 O 1 Cl 1 1 1.6843 O 1 Cl 2 1 1.6843 O 1 Cl 3 1 1.6843 O 1 Cl 4 1 1.6998 O 2 Cl 1 1 1.6843 O 3 Cl 1 1 1.6843 O 1 Cl 1 2 1.4843 O 1 Cl 2 2 1.4843 O 1 Cl 3 2 1.4843 O 1 Cl 4 2 1.491 O 2 Cl 1 2 1.4843 O 3 Cl 1 2 1.4843 O 1 Cl 1 3 1.3443 O 1 Cl 2 3 1.3443 O 1 Cl 3 3 1.3443 O 1 Cl 4 3 1.3479 O 2 Cl 1 3 1.3443 O 3 Cl 1 3 1.3443 P 1 C 1 1 1.8346 P 1 C 2 1 1.8347 P 1 C 3 1 1.8347 P 1 C 4 1 1.8321 P 2 C 1 1 1.8347 P 3 C 1 1 1.83 P 3 C 2 1 1.8299 P 3 C 3 1 1.8299 P 3 C 4 1 1.8344 P 4 C 1 1 1.7992 P 4 C 2 1 1.7982 P 4 C 3 1 1.7971 P 4 C 4 1 1.7955 P 5 C 1 1 2.0222 P 6 C 1 1 2.2431 P 1 C 1 2 1.6347 P 1 C 2 2 1.6347 P 1 C 3 2 1.6346 P 1 C 4 2 1.6743 P 2 C 1 2 1.71 P 2 C 2 2 1.7099 P 2 C 3 2 1.7011 P 2 C 4 2 1.7571 P 3 C 1 2 1.6347 P 4 C 1 2 1.6475 P 5 C 1 2 1.6547 P 6 C 1 2 1.6704 P 1 C 1 3 1.4947 P 1 C 2 3 1.7548 P 1 C 3 3 1.4947 P 1 C 4 3 1.494 P 2 C 1 3 1.4947 P 3 C 1 3 1.4947 P 4 C 1 3 1.5018 P 5 C 1 3 1.5058 P 6 C 1 3 1.5137 P 1 N 1 1 1.7389 P 1 N 2 1 1.7389 P 1 N 3 1 1.7389 P 1 N 4 1 1.7339 P 1 N 5 1 1.9769 P 2 N 1 1 1.7389 P 3 N 1 1 1.7389 P 3 N 3 1 1.6998 P 3 N 4 1 1.7493 P 4 N 1 1 1.7303 P 4 N 3 1 1.6508 P 4 N 4 1 1.7184 P 5 N 1 1 1.7713 P 6 N 1 1 1.7981 P 1 N 1 2 1.5389 P 1 N 2 2 1.5389 P 1 N 3 2 1.5389 P 1 N 4 2 1.566 P 1 N 5 2 1.58 P 2 N 1 2 1.5389 P 3 N 1 2 1.5389 P 4 N 1 2 1.5479 P 5 N 1 2 1.5531 P 6 N 1 2 1.5625 P 1 N 1 3 1.6589 P 1 N 2 3 1.6808 P 1 N 3 3 1.6589 P 1 N 4 3 1.7072 P 1 N 5 3 1.7778 P 2 N 1 3 1.6589 P 3 N 1 3 1.6589 P 4 N 1 3 1.6736 P 5 N 1 3 1.6823 P 6 N 1 3 1.7 P 1 O 1 1 1.51 P 1 O 2 1 1.63 P 1 O 3 1 1.6767 P 2 O 1 1 1.51 P 2 O 2 1 1.6298 P 2 O 3 1 1.6765 P 3 O 1 1 1.6467 P 3 O 2 1 1.6194 P 3 O 3 1 1.6799 P 4 O 1 1 1.5102 P 4 O 2 1 1.6219 P 4 O 3 1 1.6664 P 5 O 1 1 1.5119 P 5 O 2 1 1.6147 P 5 O 3 1 1.6617 P 6 O 1 1 1.5148 P 6 O 2 1 1.617 P 6 O 3 1 1.6635 P 1 O 1 2 1.4767 P 1 O 2 2 1.4767 P 1 O 3 2 1.63 P 2 O 1 2 1.4767 P 2 O 2 2 1.4766 P 2 O 3 2 1.6298 P 3 O 1 2 1.4767 P 3 O 2 2 1.476 P 3 O 3 2 1.6293 P 4 O 1 2 1.474 P 4 O 2 2 1.4728 P 4 O 3 2 1.6213 P 5 O 1 2 1.4732 P 5 O 2 2 1.4706 P 5 O 3 2 1.6134 P 6 O 1 2 1.4741 P 6 O 2 2 1.4719 P 6 O 3 2 1.6153 P 1 O 1 3 1.3367 P 1 O 2 3 1.3367 P 1 O 3 3 1.63 P 2 O 1 3 1.3367 P 2 O 3 3 1.6298 P 3 O 1 3 1.3367 P 3 O 3 3 1.6293 P 4 O 1 3 1.3349 P 4 O 3 3 1.6213 P 5 O 1 3 1.334 P 5 O 3 3 1.6134 P 6 O 1 3 1.3342 P 6 O 3 3 1.6153 P 1 P 1 1 2.18 P 1 P 2 1 2.18 P 1 P 3 1 2.18 P 1 P 4 1 2.1607 P 1 P 5 1 2.2615 P 1 P 6 1 2.3913 P 2 P 1 1 2.18 P 3 P 1 1 2.18 P 3 P 3 1 2.2788 P 3 P 4 1 2.1532 P 4 P 1 1 2.1607 P 4 P 3 1 2.1532 P 4 P 4 1 2.1946 P 5 P 1 1 2.2616 P 6 P 1 1 2.3913 P 1 P 1 2 1.98 P 1 P 2 2 1.98 P 1 P 3 2 1.98 P 1 P 4 2 2.0047 P 1 P 5 2 2.0183 P 1 P 6 2 2.0574 P 2 P 1 2 1.98 P 3 P 1 2 1.9801 P 4 P 1 2 2.0047 P 5 P 1 2 2.0183 P 6 P 1 2 2.0574 P 1 P 1 3 1.84 P 1 P 2 3 1.84 P 1 P 3 3 1.84 P 1 P 4 3 1.8549 P 1 P 5 3 1.8629 P 1 P 6 3 1.8829 P 2 P 1 3 1.84 P 3 P 1 3 1.84 P 4 P 1 3 1.8549 P 5 P 1 3 1.8629 P 6 P 1 3 1.8829 P 1 S 1 1 2.0694 P 1 S 2 1 2.0994 P 1 S 3 1 2.0994 P 1 S 4 1 2.0512 P 1 S 5 1 2.0582 P 1 S 6 1 2.0526 P 2 S 1 1 2.0694 P 3 S 1 1 2.0694 P 3 S 2 1 2.107 P 3 S 3 1 2.1076 P 3 S 4 1 2.0602 P 3 S 5 1 2.0668 P 3 S 6 1 2.0404 P 4 S 1 1 1.9399 P 4 S 2 1 2.0942 P 4 S 3 1 2.0932 P 4 S 4 1 2.0484 P 4 S 5 1 2.0344 P 4 S 6 1 2.0272 P 5 S 1 1 2.1158 P 6 S 1 1 2.1603 P 1 S 1 2 1.8994 P 1 S 2 2 1.8994 P 1 S 3 2 1.8994 P 1 S 4 2 1.8737 P 1 S 5 2 1.8769 P 1 S 6 2 1.8723 P 2 S 1 2 1.8994 P 3 S 1 2 1.8994 P 4 S 1 2 1.9151 P 5 S 1 2 1.9244 P 6 S 1 2 1.9437 P 1 S 1 3 1.7594 P 1 S 2 3 1.7594 P 1 S 3 3 1.7594 P 1 S 4 3 1.7438 P 1 S 5 3 1.7452 P 1 S 6 3 1.7418 P 2 S 1 3 1.7594 P 3 S 1 3 1.7594 P 4 S 1 3 1.7688 P 5 S 1 3 1.7743 P 6 S 1 3 1.7843 P 1 H 1 1 1.4168 P 2 H 1 1 1.4168 P 3 H 1 1 1.415 P 4 H 1 1 1.411 P 5 H 1 1 1.4168 P 6 H 1 1 1.4168 P 1 H 1 2 1.4168 P 2 H 1 2 1.4168 P 3 H 1 2 1.4168 P 4 H 1 2 1.4168 P 5 H 1 2 1.4168 P 6 H 1 2 1.4168 P 1 H 1 3 1.4168 P 2 H 1 3 1.4168 P 3 H 1 3 1.4168 P 4 H 1 3 1.4168 P 5 H 1 3 1.4168 P 6 H 1 3 1.4168 P 1 Cl 1 1 2.0445 P 1 Cl 2 1 2.0445 P 1 Cl 3 1 2.0445 P 1 Cl 4 1 2.0745 P 2 Cl 1 1 2.0445 P 3 Cl 1 1 2.1 P 4 Cl 1 1 2.0103 P 5 Cl 1 1 2.0863 P 6 Cl 1 1 2.1254 P 1 Cl 1 2 1.8445 P 1 Cl 2 2 1.8445 P 1 Cl 3 2 1.8445 P 1 Cl 4 2 1.8591 P 2 Cl 1 2 1.8445 P 3 Cl 1 2 1.8445 P 4 Cl 1 2 1.8573 P 5 Cl 1 2 1.8648 P 6 Cl 1 2 1.8799 P 1 Cl 1 3 1.7045 P 1 Cl 2 3 1.7045 P 1 Cl 3 3 1.7044 P 1 Cl 4 3 1.7132 P 2 Cl 1 3 1.7045 P 3 Cl 1 3 1.7046 P 4 Cl 1 3 1.7121 P 5 Cl 1 3 1.7165 P 6 Cl 1 3 1.7244 S 1 C 1 1 1.801 S 1 C 2 1 1.801 S 1 C 3 1 1.801 S 1 C 4 1 1.8265 S 2 C 1 1 1.805 S 2 C 2 1 1.8055 S 2 C 3 1 1.8052 S 2 C 4 1 1.804 S 3 C 1 1 1.805 S 3 C 2 1 1.8053 S 3 C 3 1 1.8052 S 3 C 4 1 1.8042 S 4 C 1 1 1.7882 S 4 C 2 1 1.7875 S 4 C 3 1 1.7868 S 4 C 4 1 1.786 S 5 C 1 1 1.779 S 5 C 2 1 1.7781 S 5 C 3 1 1.777 S 5 C 4 1 1.7765 S 6 C 1 1 1.7815 S 6 C 2 1 1.78 S 6 C 3 1 1.7812 S 6 C 4 1 1.7808 S 1 C 1 2 1.665 S 1 C 2 2 1.665 S 1 C 3 2 1.6701 S 1 C 4 2 1.7243 S 2 C 1 2 1.665 S 3 C 1 2 1.665 S 4 C 1 2 1.6803 S 5 C 1 2 1.6889 S 6 C 1 2 1.7086 S 1 C 1 3 1.4584 S 1 C 2 3 1.7389 S 1 C 3 3 1.7187 S 1 C 4 3 1.8039 S 2 C 1 3 1.4584 S 2 C 2 3 1.7594 S 2 C 3 3 1.7203 S 2 C 4 3 1.804 S 3 C 1 3 1.4584 S 3 C 2 3 1.7586 S 3 C 3 3 1.7213 S 3 C 4 3 1.8042 S 4 C 1 3 1.4502 S 4 C 2 3 1.737 S 4 C 3 3 1.6958 S 4 C 4 3 1.786 S 5 C 1 3 1.4442 S 5 C 2 3 1.7251 S 5 C 3 3 1.6865 S 5 C 4 3 1.7765 S 6 C 1 3 1.4468 S 6 C 2 3 1.7195 S 6 C 3 3 1.6847 S 6 C 4 3 1.7808 S 1 N 1 1 1.7181 S 1 N 2 1 1.7181 S 1 N 3 1 1.652 S 1 N 4 1 1.7132 S 1 N 5 1 1.8397 S 2 N 1 1 1.7181 S 2 N 3 1 1.6536 S 2 N 4 1 1.7215 S 3 N 1 1 1.7181 S 3 N 3 1 1.6568 S 3 N 4 1 1.7302 S 4 N 1 1 1.6908 S 4 N 3 1 1.6347 S 4 N 4 1 1.7048 S 5 N 1 1 1.6742 S 5 N 3 1 1.626 S 5 N 4 1 1.7001 S 6 N 1 1 1.6812 S 6 N 3 1 1.6271 S 6 N 4 1 1.7058 S 1 N 1 2 1.5181 S 1 N 2 2 1.5181 S 1 N 3 2 1.5181 S 1 N 4 2 1.5442 S 1 N 5 2 1.5591 S 2 N 1 2 1.5181 S 2 N 3 2 1.5188 S 3 N 1 2 1.5181 S 3 N 3 2 1.5191 S 4 N 1 2 1.5063 S 4 N 3 2 1.5102 S 5 N 1 2 1.4972 S 5 N 3 2 1.5058 S 6 N 1 2 1.5003 S 6 N 3 2 1.5046 S 1 N 1 3 1.6381 S 1 N 2 3 1.7093 S 1 N 3 3 1.6381 S 1 N 4 3 1.6849 S 1 N 5 3 1.7141 S 2 N 1 3 1.6381 S 3 N 1 3 1.6381 S 4 N 1 3 1.6171 S 5 N 1 3 1.607 S 6 N 1 3 1.6054 S 1 O 1 1 1.6632 S 1 O 2 1 1.661 S 1 O 3 1 1.6632 S 2 O 1 1 1.6632 S 2 O 2 1 1.6636 S 2 O 3 1 1.6606 S 3 O 1 1 1.661 S 3 O 2 1 1.6638 S 3 O 3 1 1.6738 S 4 O 1 1 1.6179 S 4 O 2 1 1.6478 S 4 O 3 1 1.6549 S 5 O 1 1 1.6344 S 5 O 2 1 1.6399 S 5 O 3 1 1.6498 S 6 O 1 1 1.6331 S 6 O 2 1 1.6397 S 6 O 3 1 1.6488 S 1 O 1 2 1.5 S 1 O 2 2 1.4632 S 1 O 3 2 1.5 S 2 O 1 2 1.5 S 3 O 1 2 1.5 S 4 O 1 2 1.5008 S 5 O 1 2 1.503 S 6 O 1 2 1.5062 S 1 O 1 3 1.3232 S 1 O 2 3 1.3232 S 1 O 3 3 1.661 S 2 O 1 3 1.3232 S 2 O 3 3 1.6592 S 3 O 1 3 1.3232 S 3 O 2 3 1.6638 S 3 O 3 3 1.6685 S 4 O 1 3 1.3194 S 4 O 2 3 1.6478 S 4 O 3 3 1.65 S 5 O 1 3 1.3167 S 5 O 2 3 1.6399 S 5 O 3 3 1.6437 S 6 O 1 3 1.3163 S 6 O 2 3 1.6397 S 6 O 3 3 1.6422 S 1 P 1 1 2.0694 S 1 P 2 1 2.0694 S 1 P 3 1 2.0694 S 1 P 4 1 1.94 S 1 P 5 1 2.1158 S 1 P 6 1 2.1603 S 2 P 1 1 2.0994 S 2 P 3 1 2.107 S 2 P 4 1 2.0942 S 3 P 1 1 2.0994 S 3 P 3 1 2.1076 S 3 P 4 1 2.0932 S 4 P 1 1 2.0924 S 4 P 3 1 2.0602 S 4 P 4 1 2.0484 S 5 P 1 1 2.0582 S 5 P 3 1 2.0471 S 5 P 4 1 2.0344 S 6 P 1 1 2.0526 S 6 P 3 1 2.0396 S 6 P 4 1 2.0263 S 1 P 1 2 1.8994 S 1 P 2 2 1.8994 S 1 P 3 2 1.8994 S 1 P 4 2 1.9151 S 1 P 5 2 1.9244 S 1 P 6 2 1.9437 S 2 P 1 2 1.8994 S 3 P 1 2 1.8994 S 4 P 1 2 1.8737 S 5 P 1 2 1.8624 S 6 P 1 2 1.8723 S 1 P 1 3 1.7594 S 1 P 2 3 1.7594 S 1 P 3 3 1.7595 S 1 P 4 3 1.7688 S 1 P 5 3 1.7743 S 1 P 6 3 1.7843 S 2 P 1 3 1.7594 S 3 P 1 3 1.7594 S 4 P 1 3 1.7438 S 5 P 1 3 1.7359 S 6 P 1 3 1.7418 S 1 S 1 1 2.05 S 1 S 2 1 2.05 S 1 S 3 1 2.05 S 1 S 4 1 2.007 S 1 S 5 1 1.9923 S 1 S 6 1 1.9875 S 2 S 1 1 2.05 S 2 S 2 1 2.0515 S 2 S 3 1 2.0496 S 2 S 4 1 2.0082 S 2 S 5 1 1.9947 S 2 S 6 1 1.9865 S 3 S 1 1 2.05 S 3 S 2 1 2.0496 S 3 S 3 1 2.0528 S 3 S 4 1 2.0097 S 3 S 5 1 1.9973 S 3 S 6 1 1.9924 S 4 S 1 1 2.007 S 4 S 2 1 2.0082 S 4 S 3 1 2.0097 S 4 S 4 1 1.9769 S 4 S 5 1 1.9671 S 4 S 6 1 1.9605 S 5 S 1 1 1.9923 S 5 S 2 1 1.9947 S 5 S 3 1 1.9972 S 5 S 4 1 1.9671 S 5 S 5 1 1.9587 S 5 S 6 1 1.9559 S 6 S 1 1 1.9875 S 6 S 2 1 1.9866 S 6 S 3 1 1.9924 S 6 S 4 1 1.9606 S 6 S 5 1 1.9566 S 6 S 6 1 1.9493 S 1 S 1 2 2.05 S 1 S 2 2 2.05 S 1 S 3 2 2.05 S 1 S 4 2 2.007 S 1 S 5 2 1.9923 S 1 S 6 2 1.9875 S 2 S 1 2 2.05 S 2 S 2 2 2.0515 S 2 S 3 2 2.0496 S 2 S 4 2 2.0082 S 2 S 5 2 1.9947 S 2 S 6 2 1.9865 S 3 S 1 2 2.05 S 3 S 2 2 2.0496 S 3 S 3 2 2.0528 S 3 S 4 2 2.0097 S 3 S 5 2 1.9973 S 3 S 6 2 1.9924 S 4 S 1 2 2.007 S 4 S 2 2 2.0082 S 4 S 3 2 2.0097 S 4 S 4 2 1.9769 S 4 S 5 2 1.9671 S 4 S 6 2 1.9605 S 5 S 1 2 1.9923 S 5 S 2 2 1.9947 S 5 S 3 2 1.9972 S 5 S 4 2 1.9671 S 5 S 5 2 1.9587 S 5 S 6 2 1.9559 S 6 S 1 2 1.9875 S 6 S 2 2 1.9866 S 6 S 3 2 1.9924 S 6 S 4 2 1.9606 S 6 S 5 2 1.9566 S 6 S 6 2 1.9493 S 1 S 1 3 2.05 S 1 S 2 3 2.05 S 1 S 3 3 2.05 S 1 S 4 3 2.007 S 1 S 5 3 1.9923 S 1 S 6 3 1.9875 S 2 S 1 3 2.05 S 2 S 2 3 2.0515 S 2 S 3 3 2.0496 S 2 S 4 3 2.0082 S 2 S 5 3 1.9947 S 2 S 6 3 1.9865 S 3 S 1 3 2.05 S 3 S 2 3 2.0496 S 3 S 3 3 2.0528 S 3 S 4 3 2.0097 S 3 S 5 3 1.9973 S 3 S 6 3 1.9924 S 4 S 1 3 2.007 S 4 S 2 3 2.0082 S 4 S 3 3 2.0097 S 4 S 4 3 1.9769 S 4 S 5 3 1.9671 S 4 S 6 3 1.9605 S 5 S 1 3 1.9923 S 5 S 2 3 1.9947 S 5 S 3 3 1.9972 S 5 S 4 3 1.9671 S 5 S 5 3 1.9587 S 5 S 6 3 1.9559 S 6 S 1 3 1.9875 S 6 S 2 3 1.9866 S 6 S 3 3 1.9924 S 6 S 4 3 1.9606 S 6 S 5 3 1.9566 S 6 S 6 3 1.9493 S 1 H 1 1 1.341 S 2 H 1 1 1.341 S 3 H 1 1 1.341 S 4 H 1 1 1.3318 S 5 H 1 1 1.3272 S 6 H 1 1 1.3317 S 1 H 1 2 1.341 S 2 H 1 2 1.341 S 3 H 1 2 1.341 S 4 H 1 2 1.3318 S 5 H 1 2 1.3272 S 6 H 1 2 1.3317 S 1 H 1 3 1.341 S 2 H 1 3 1.341 S 3 H 1 3 1.341 S 4 H 1 3 1.3318 S 5 H 1 3 1.3272 S 6 H 1 3 1.3317 S 1 Cl 1 1 2.031 S 1 Cl 2 1 2.031 S 1 Cl 3 1 2.031 S 1 Cl 4 1 2.0566 S 2 Cl 1 1 2.031 S 3 Cl 1 1 2.031 S 4 Cl 1 1 1.9985 S 5 Cl 1 1 1.9855 S 6 Cl 1 1 1.9827 S 1 Cl 1 2 2.031 S 1 Cl 2 2 2.031 S 1 Cl 3 2 2.031 S 1 Cl 4 2 2.0566 S 2 Cl 1 2 2.031 S 3 Cl 1 2 2.031 S 4 Cl 1 2 1.9985 S 5 Cl 1 2 1.9855 S 6 Cl 1 2 1.9827 S 1 Cl 1 3 2.031 S 1 Cl 2 3 2.031 S 1 Cl 3 3 2.031 S 1 Cl 4 3 2.0566 S 2 Cl 1 3 2.031 S 3 Cl 1 3 2.031 S 4 Cl 1 3 1.9985 S 5 Cl 1 3 1.9855 S 6 Cl 1 3 1.9827 H 1 C 1 1 1.093 H 1 C 2 1 1.093 H 1 C 3 1 1.093 H 1 C 4 1 1.0922 H 1 C 1 2 1.083 H 1 C 2 2 1.083 H 1 C 3 2 1.0826 H 1 C 4 2 1.0922 H 1 C 1 3 1.0907 H 1 C 2 3 1.0701 H 1 C 3 3 1.0826 H 1 C 4 3 1.0922 H 1 N 1 1 1.0189 H 1 N 2 1 1.0189 H 1 N 3 1 1.019 H 1 N 4 1 1.0268 H 1 N 5 1 1.0449 H 1 N 1 2 1.0189 H 1 N 2 2 1.0189 H 1 N 3 2 1.028 H 1 N 4 2 1.0319 H 1 N 5 2 1.0449 H 1 N 1 3 1.0189 H 1 N 2 3 1.0268 H 1 N 3 3 1.0189 H 1 N 4 3 1.0319 H 1 N 5 3 1.0449 H 1 O 1 1 0.97781 H 1 O 2 1 0.969 H 1 O 3 1 0.991 H 1 O 1 2 0.97781 H 1 O 2 2 0.987 H 1 O 3 2 0.97784 H 1 O 1 3 0.991 H 1 O 2 3 0.97781 H 1 O 3 3 0.97784 H 1 P 1 1 1.4168 H 1 P 2 1 1.4168 H 1 P 3 1 1.415 H 1 P 4 1 1.411 H 1 P 5 1 1.4168 H 1 P 6 1 1.4168 H 1 P 1 2 1.4168 H 1 P 2 2 1.4168 H 1 P 3 2 1.4168 H 1 P 4 2 1.4168 H 1 P 5 2 1.4168 H 1 P 6 2 1.4168 H 1 P 1 3 1.4168 H 1 P 2 3 1.4168 H 1 P 3 3 1.4168 H 1 P 4 3 1.4168 H 1 P 5 3 1.4168 H 1 P 6 3 1.4168 H 1 S 1 1 1.341 H 1 S 2 1 1.341 H 1 S 3 1 1.341 H 1 S 4 1 1.3318 H 1 S 5 1 1.3335 H 1 S 6 1 1.3317 H 1 S 1 2 1.341 H 1 S 2 2 1.341 H 1 S 3 2 1.341 H 1 S 4 2 1.3318 H 1 S 5 2 1.3335 H 1 S 6 2 1.3317 H 1 S 1 3 1.341 H 1 S 2 3 1.341 H 1 S 3 3 1.341 H 1 S 4 3 1.3318 H 1 S 5 3 1.3335 H 1 S 6 3 1.3317 H 1 H 1 1 0.66 H 1 H 1 2 0.66 H 1 H 1 3 0.66 H 1 Cl 1 1 1.3138 H 1 Cl 2 1 1.3138 H 1 Cl 3 1 1.3138 H 1 Cl 4 1 1.3138 H 1 Cl 1 2 1.3138 H 1 Cl 2 2 1.3138 H 1 Cl 3 2 1.3138 H 1 Cl 4 2 1.3138 H 1 Cl 1 3 1.3138 H 1 Cl 2 3 1.3138 H 1 Cl 3 3 1.3138 H 1 Cl 4 3 1.3138 Cl 1 C 1 1 1.773 Cl 1 C 2 1 1.773 Cl 1 C 3 1 1.773 Cl 1 C 4 1 1.767 Cl 2 C 1 1 1.773 Cl 3 C 1 1 1.773 Cl 4 C 1 1 1.7993 Cl 1 C 1 2 1.72 Cl 1 C 2 2 1.72 Cl 1 C 3 2 1.7018 Cl 1 C 4 2 1.767 Cl 2 C 1 2 1.72 Cl 3 C 1 2 1.72 Cl 4 C 1 2 1.7425 Cl 1 C 1 3 1.4231 Cl 1 C 2 3 1.7739 Cl 1 C 3 3 1.7018 Cl 1 C 4 3 1.767 Cl 2 C 1 3 1.4231 Cl 3 C 1 3 1.423 Cl 4 C 1 3 1.4294 Cl 1 N 1 1 1.7292 Cl 1 N 2 1 1.7292 Cl 1 N 3 1 1.761 Cl 1 N 4 1 1.725 Cl 1 N 5 1 1.8244 Cl 2 N 1 1 1.7291 Cl 3 N 1 1 1.7292 Cl 4 N 1 1 1.7485 Cl 1 N 1 2 1.5292 Cl 1 N 2 2 1.5292 Cl 1 N 3 2 1.5292 Cl 1 N 4 2 1.5515 Cl 1 N 5 2 1.5638 Cl 2 N 1 2 1.5292 Cl 3 N 1 2 1.5292 Cl 4 N 1 2 1.5376 Cl 1 N 1 3 1.6492 Cl 1 N 2 3 1.6956 Cl 1 N 3 3 1.6492 Cl 1 N 4 3 1.6884 Cl 1 N 5 3 1.7114 Cl 2 N 1 3 1.6492 Cl 3 N 1 3 1.6492 Cl 4 N 1 3 1.6631 Cl 1 O 1 1 1.6843 Cl 1 O 2 1 1.6843 Cl 1 O 3 1 1.6843 Cl 2 O 1 1 1.6843 Cl 3 O 1 1 1.6843 Cl 4 O 1 1 1.6998 Cl 1 O 1 2 1.4843 Cl 1 O 2 2 1.4843 Cl 1 O 3 2 1.4843 Cl 2 O 1 2 1.4843 Cl 3 O 1 2 1.4844 Cl 4 O 1 2 1.491 Cl 1 O 1 3 1.3443 Cl 1 O 2 3 1.3443 Cl 1 O 3 3 1.3443 Cl 2 O 1 3 1.3443 Cl 3 O 1 3 1.3444 Cl 4 O 1 3 1.3479 Cl 1 P 1 1 2.0445 Cl 1 P 2 1 2.0445 Cl 1 P 3 1 2.1 Cl 1 P 4 1 2.0103 Cl 1 P 5 1 2.0863 Cl 1 P 6 1 2.1254 Cl 2 P 1 1 2.0445 Cl 3 P 1 1 2.0447 Cl 4 P 1 1 2.0745 Cl 1 P 1 2 1.8445 Cl 1 P 2 2 1.8445 Cl 1 P 3 2 1.8446 Cl 1 P 4 2 1.8573 Cl 1 P 5 2 1.8648 Cl 1 P 6 2 1.8799 Cl 2 P 1 2 1.8445 Cl 3 P 1 2 1.8445 Cl 4 P 1 2 1.8591 Cl 1 P 1 3 1.7045 Cl 1 P 2 3 1.7045 Cl 1 P 3 3 1.7045 Cl 1 P 4 3 1.7121 Cl 1 P 5 3 1.7165 Cl 1 P 6 3 1.7244 Cl 2 P 1 3 1.7045 Cl 3 P 1 3 1.7045 Cl 4 P 1 3 1.7132 Cl 1 S 1 1 2.031 Cl 1 S 2 1 2.031 Cl 1 S 3 1 2.031 Cl 1 S 4 1 1.9985 Cl 1 S 5 1 1.9855 Cl 1 S 6 1 1.9827 Cl 2 S 1 1 2.031 Cl 3 S 1 1 2.031 Cl 4 S 1 1 2.0566 Cl 1 S 1 2 2.031 Cl 1 S 2 2 2.031 Cl 1 S 3 2 2.031 Cl 1 S 4 2 1.9985 Cl 1 S 5 2 1.9855 Cl 1 S 6 2 1.9827 Cl 2 S 1 2 2.031 Cl 3 S 1 2 2.031 Cl 4 S 1 2 2.0566 Cl 1 S 1 3 2.031 Cl 1 S 2 3 2.031 Cl 1 S 3 3 2.031 Cl 1 S 4 3 1.9985 Cl 1 S 5 3 1.9855 Cl 1 S 6 3 1.9827 Cl 2 S 1 3 2.031 Cl 3 S 1 3 2.031 Cl 4 S 1 3 2.0566 Cl 1 H 1 1 1.3138 Cl 2 H 1 1 1.3138 Cl 3 H 1 1 1.3138 Cl 4 H 1 1 1.3138 Cl 1 H 1 2 1.3138 Cl 2 H 1 2 1.3138 Cl 3 H 1 2 1.3138 Cl 4 H 1 2 1.3138 Cl 1 H 1 3 1.3138 Cl 2 H 1 3 1.3138 Cl 3 H 1 3 1.3138 Cl 4 H 1 3 1.3138 Cl 1 Cl 1 1 2.02 Cl 1 Cl 2 1 2.02 Cl 1 Cl 3 1 2.02 Cl 1 Cl 4 1 2.0439 Cl 2 Cl 1 1 2.02 Cl 3 Cl 1 1 2.02 Cl 4 Cl 1 1 2.0439 Cl 1 Cl 1 2 1.82 Cl 1 Cl 2 2 1.82 Cl 1 Cl 3 2 1.82 Cl 1 Cl 4 2 1.8317 Cl 2 Cl 1 2 1.82 Cl 3 Cl 1 2 1.8201 Cl 4 Cl 1 2 1.8317 Cl 1 Cl 1 3 1.68 Cl 1 Cl 2 3 1.68 Cl 1 Cl 3 3 1.68 Cl 1 Cl 4 3 1.6869 Cl 2 Cl 1 3 1.68 Cl 3 Cl 1 3 1.68 Cl 4 Cl 1 3 1.6869