# Ammonia Borane 104 atoms 3 atom types 0 25.000 xlo xhi 0 25.000 ylo yhi 0 25.000 zlo zhi Masses 1 1.0080 2 10.8117 3 14.0067 Atoms 1 3 0.0 21.58564 10.86619 4.70885 2 1 0.0 21.19760 9.94446 4.74054 3 1 0.0 21.14376 11.32383 5.48963 4 1 0.0 22.52969 10.72323 5.03709 5 2 0.0 21.33003 11.52202 3.17801 6 1 0.0 20.16015 11.81000 3.18142 7 1 0.0 22.10959 12.43989 3.23920 8 1 0.0 21.67217 10.56122 2.52638 9 3 0.0 4.24143 19.61017 3.81309 10 1 0.0 3.56235 19.79503 4.54088 11 1 0.0 3.71635 19.01681 3.17657 12 1 0.0 4.26467 20.49478 3.31128 13 2 0.0 5.67609 18.91643 4.40855 14 1 0.0 5.24445 17.78451 4.37952 15 1 0.0 6.37233 19.23409 3.46283 16 1 0.0 6.25149 19.12579 5.47206 17 3 0.0 0.89462 7.91396 14.99527 18 1 0.0 0.72479 8.43031 15.83903 19 1 0.0 1.24806 8.61493 14.37633 20 1 0.0 1.70866 7.41947 15.22380 21 2 0.0 24.55492 6.97703 14.54765 22 1 0.0 24.03223 6.60612 15.57703 23 1 0.0 23.92498 7.80225 13.92379 24 1 0.0 0.02583 6.09167 13.87354 25 3 0.0 4.66465 16.82677 16.99192 26 1 0.0 4.62534 16.28658 16.13848 27 1 0.0 3.74455 16.70664 17.37073 28 1 0.0 5.23064 16.24589 17.59551 29 2 0.0 5.02445 18.47393 16.97100 30 1 0.0 4.62973 18.72985 18.08626 31 1 0.0 6.20730 18.68932 16.81563 32 1 0.0 4.32199 18.83556 16.05590 33 3 0.0 7.48903 15.88476 18.79121 34 1 0.0 8.31121 15.49673 19.21568 35 1 0.0 6.87045 15.09772 18.76578 36 1 0.0 7.10399 16.44296 19.54910 37 2 0.0 7.93310 16.32894 17.23434 38 1 0.0 8.43068 15.30470 16.80480 39 1 0.0 6.95342 16.67000 16.59839 40 1 0.0 8.73737 17.23060 17.31825 41 3 0.0 19.55405 16.45468 3.81603 42 1 0.0 19.01196 16.26900 4.64950 43 1 0.0 18.84178 16.63550 3.12282 44 1 0.0 19.92571 17.37229 3.99337 45 2 0.0 20.78058 15.38170 3.37516 46 1 0.0 21.31391 15.94910 2.45252 47 1 0.0 21.43655 15.29867 4.38599 48 1 0.0 20.19343 14.37495 3.05930 49 3 0.0 11.25650 13.93863 6.50513 50 1 0.0 10.47802 13.34119 6.29339 51 1 0.0 10.88883 14.52507 7.24873 52 1 0.0 11.88104 13.31764 7.00803 53 2 0.0 11.80335 14.65105 5.07290 54 1 0.0 10.81860 15.20998 4.64424 55 1 0.0 12.62637 15.36828 5.60115 56 1 0.0 12.23749 13.81655 4.31005 57 3 0.0 14.12278 18.92964 16.18553 58 1 0.0 13.86785 18.29885 16.93515 59 1 0.0 14.63200 19.65592 16.67737 60 1 0.0 14.85867 18.42143 15.71710 61 2 0.0 12.82506 19.32328 15.17366 62 1 0.0 12.30690 18.24359 15.00075 63 1 0.0 12.09247 20.11034 15.72994 64 1 0.0 13.40632 19.74074 14.20032 65 3 0.0 7.15975 7.91772 21.87223 66 1 0.0 6.94095 8.85484 22.14906 67 1 0.0 7.14577 7.42244 22.75116 68 1 0.0 6.30154 7.60932 21.43191 69 2 0.0 8.65756 7.96870 21.10184 70 1 0.0 9.23138 8.64523 21.92967 71 1 0.0 9.14659 6.87844 20.90953 72 1 0.0 8.38539 8.53998 20.07235 73 3 0.0 3.60275 6.07904 14.47750 74 1 0.0 3.06913 6.82785 14.81958 75 1 0.0 4.31760 6.55009 13.96420 76 1 0.0 4.08183 5.77530 15.28947 77 2 0.0 2.92592 4.66779 13.85448 78 1 0.0 3.93110 4.13782 13.43914 79 1 0.0 2.38889 4.03886 14.73441 80 1 0.0 2.16003 5.04498 12.99309 81 3 0.0 19.85292 10.63565 14.28476 82 1 0.0 20.41401 10.45720 13.46284 83 1 0.0 19.71088 11.63033 14.24389 84 1 0.0 18.94474 10.27406 14.01871 85 2 0.0 20.47644 10.22299 15.80000 86 1 0.0 20.56662 9.01697 15.78854 87 1 0.0 21.53177 10.81320 15.70304 88 1 0.0 19.76851 10.65037 16.68948 89 3 0.0 9.35755 2.14123 0.37265 90 1 0.0 9.85587 2.70547 1.05361 91 1 0.0 9.77467 2.42073 24.50548 92 1 0.0 9.75048 1.22190 0.52235 93 2 0.0 7.67209 2.24069 0.25918 94 1 0.0 7.61413 3.39707 24.90925 95 1 0.0 7.02283 1.51970 24.53256 96 1 0.0 7.45770 2.01651 1.43307 97 3 0.0 14.57295 16.09372 1.38098 98 1 0.0 14.96678 16.71455 2.07503 99 1 0.0 14.15675 16.73222 0.71986 100 1 0.0 15.38847 15.76347 0.88832 101 2 0.0 13.58777 14.84818 1.95819 102 1 0.0 14.21056 14.18883 2.76070 103 1 0.0 12.64767 15.42497 2.46003 104 1 0.0 13.37239 14.31125 0.90033