Reactive MD-force field: Glycine November 21 39 ! Number of general parameters 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter 1.6725 !Valency angle conjugation parameter 1.7224 !Triple bond stabilisation parameter 6.8702 !Triple bond stabilisation parameter 60.4850 !C2-correction 1.0588 !Undercoordination parameter 4.6000 !Triple bond stabilisation parameter 12.1176 !Undercoordination parameter 13.3056 !Undercoordination parameter -40.0000 !Triple bond stabilization energy 0.0000 !Lower Taper-radius 10.0000 !Upper Taper-radius 2.8793 !Not used 33.8667 !Valency undercoordination 6.0891 !Valency angle/lone pair parameter 1.0563 !Valency angle 2.0384 !Valency angle parameter 6.1431 !Not used 6.9290 !Double bond/angle parameter 0.3989 !Double bond/angle parameter: overcoord 3.9954 !Double bond/angle parameter: overcoord -2.4837 !Not used 5.7796 !Torsion/BO parameter 10.0000 !Torsion overcoordination 1.9487 !Torsion overcoordination -1.2327 !Conjugation 0 (not used) 2.1645 !Conjugation 1.5591 !vdWaals shielding 0.1000 !Cutoff for bond order (*100) 1.7602 !Valency angle conjugation parameter 0.6991 !Overcoordination parameter 50.0000 !Overcoordination parameter 1.8512 !Valency/lone pair parameter 0.5000 !Not used 20.0000 !Not used 5.0000 !Molecular energy (not used) 0.0000 !Molecular energy (not used) 0.7903 !Valency angle conjugation parameter 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. ov/un;val1;n.u.;val3,vval4 C 1.3817 4.0000 12.0000 1.8903 0.1838 0.6544 1.1341 4.0000 9.7559 2.1346 4.0000 34.9350 79.5548 5.4088 6.0000 0.0000 1.2114 0.0000 202.2908 8.9539 34.9289 13.5366 0.8563 0.0000 -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 -0.1000 0.0000 55.1878 3.0408 2.4197 0.0003 1.0698 0.0000 -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 0.9049 0.4056 68.0152 3.5027 0.7640 0.0021 0.9745 0.0000 -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 N 1.2333 3.0000 14.0000 2.2403 0.1102 0.9928 1.1748 5.0000 9.8276 12.0698 4.0000 30.2790 100.0000 6.1112 6.6645 2.0000 1.0433 0.1000 119.9837 0.7382 6.7108 2.7268 0.9745 0.0000 -2.0000 4.0000 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652 5.2290 1.0000 0.0000 1.0000 -0.0553 6.9316 0.0000 0.0000 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 1 3 100.9167 136.3836 65.3877 0.3895 -0.3906 1.0000 18.8159 0.6674 1.1202 -0.3411 9.1099 1.0000 -0.1966 5.6975 0.0000 0.0000 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 1 4 165.1874 148.6965 87.7249 -1.3237 -0.3504 1.0000 27.5446 0.1473 0.1449 -0.2871 7.2074 1.0000 -0.2565 4.4890 1.0000 0.0000 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 2 4 208.1369 0.0000 0.0000 -0.3949 0.0000 1.0000 6.0000 0.3340 6.0174 1.0000 0.0000 1.0000 -0.1026 5.5235 0.0000 0.0000 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 2 4 0.1275 1.3000 9.8924 1.0418 -1.0000 -1.0000 1 3 0.0647 2.0109 10.0105 1.3177 1.2052 1.0682 1 4 0.1952 1.8813 9.7734 1.3434 1.2545 1.1533 3 4 0.1201 2.4775 9.0171 1.5285 1.0682 1.2716 42 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 1 1 3 66.0686 28.5756 1.4793 0.0000 2.9950 58.6562 1.0000 3 1 3 84.3310 21.5172 5.4724 -1.0000 1.5183 0.0000 2.9776 1 1 4 66.8437 45.0000 1.2491 0.0000 1.1834 0.0000 3.0000 3 1 4 82.7022 45.0000 0.5769 0.0000 1.1019 0.0000 1.0000 4 1 4 90.0000 43.1792 0.5055 0.0000 1.1155 0.0000 1.0204 2 1 3 64.3088 32.5434 2.1997 0.0000 0.1000 0.0000 1.2995 2 1 4 63.9629 41.6246 1.4921 0.0000 0.2000 0.0000 2.8070 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 1 3 1 68.4903 45.0000 1.3617 0.0000 2.8294 0.0000 1.0000 1 3 3 80.6161 45.0000 1.4073 0.0000 1.0572 68.1072 1.4451 1 3 4 69.5983 45.0000 1.4248 0.0000 2.9000 0.0000 2.3286 3 3 3 89.9934 17.9465 1.7798 0.0000 2.9881 0.0000 1.0538 3 3 4 83.5202 33.7933 1.0337 0.0000 2.9000 0.0000 1.3398 4 3 4 67.1317 42.3748 1.7873 0.0000 3.0072 0.0000 1.5832 1 3 2 90.0000 7.1513 7.5000 0.0000 1.3111 0.0000 3.0000 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 2 3 4 72.7348 20.1071 7.5000 0.0000 0.1000 0.0000 1.0746 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 1 4 1 70.6778 12.3495 3.0486 0.0000 2.8702 0.0000 1.0000 1 4 3 73.9745 21.1329 2.3337 0.0000 2.8701 0.0000 1.7170 1 4 4 71.4579 14.0942 2.8540 0.0000 2.8701 0.0000 1.0631 3 4 3 74.2613 20.9008 2.8607 -18.0069 3.0701 0.0000 1.3874 3 4 4 74.2615 27.8669 1.6736 -0.9193 3.0117 0.0000 1.4381 4 4 4 73.3189 24.9685 2.2561 0.0000 2.9983 0.0000 2.1573 1 4 2 70.2498 13.6111 2.6311 0.0000 0.2025 0.0000 1.0000 2 4 3 74.5739 45.0000 1.4078 0.0000 0.3956 0.0000 3.0000 2 4 4 79.7136 45.0000 0.5316 0.0000 0.5437 0.0000 1.0000 2 4 2 80.2201 6.8385 7.5000 0.0000 0.1000 0.0000 1.0000 1 2 3 0.0000 8.9481 0.5983 0.0000 0.0000 0.0000 1.0000 1 2 4 0.0000 0.2694 2.1363 0.0000 0.0000 0.0000 1.8036 1 2 5 0.0000 15.0000 3.0000 0.0000 0.0000 0.0000 1.0400 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 3 2 4 0.0000 1.0574 0.1000 0.0000 0.0000 0.0000 2.7676 4 2 4 0.0000 0.0100 1.0929 0.0000 0.0000 0.0000 2.1728 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 41 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000 1 1 1 3 -0.5740 22.4215 0.8787 -2.7603 -1.1000 0.0000 0.0000 2 1 1 3 1.8164 18.8479 0.5134 -7.0513 -1.0978 0.0000 0.0000 3 1 1 3 -2.5000 56.1599 -1.0000 -4.3607 -0.8614 0.0000 0.0000 1 1 3 1 2.5000 14.6490 1.0000 -2.5209 -0.9000 0.0000 0.0000 1 1 3 2 -2.2946 11.6826 -1.0000 -2.5000 -0.9000 0.0000 0.0000 2 1 3 1 -1.0402 26.8401 0.6384 -2.5000 -0.9000 0.0000 0.0000 2 1 3 2 -1.0000 66.0304 0.7580 -5.4593 -1.1000 0.0000 0.0000 1 1 3 3 1.0182 5.3409 0.1292 -4.3356 -2.0544 0.0000 0.0000 2 1 3 3 2.1531 45.9655 1.0000 -2.5000 -2.8274 0.0000 0.0000 3 1 3 1 0.6706 80.0000 -0.2443 -4.7181 -3.0437 0.0000 0.0000 3 1 3 2 -1.0000 91.6742 -0.5000 -3.9849 -3.0476 0.0000 0.0000 3 1 3 3 -1.9346 5.0000 0.6401 -3.3416 -2.7174 0.0000 0.0000 1 3 3 1 1.0469 4.3827 0.8149 -3.4434 -2.7536 0.0000 0.0000 1 3 3 2 -2.5000 -0.5181 0.0268 -5.4085 -2.9498 0.0000 0.0000 2 3 3 2 -2.1995 -25.0000 -1.0000 -2.6000 -0.9921 0.0000 0.0000 1 3 3 3 2.4118 -24.8219 0.9706 -2.5004 -0.9972 0.0000 0.0000 2 3 3 3 -2.5000 43.1840 -0.6826 -6.6539 -1.2407 0.0000 0.0000 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -0.9000 0.0000 0.0000 1 1 4 2 -1.0000 71.4280 -0.5000 -8.0000 -1.9825 0.0000 0.0000 2 1 4 2 -1.0000 63.9914 0.7449 -8.0000 -2.1051 0.0000 0.0000 3 1 4 2 -1.0000 24.9527 1.0000 -4.6063 -2.5261 0.0000 0.0000 3 1 1 4 1.0000 25.3373 1.0000 -4.1453 -0.9511 0.0000 0.0000 4 1 1 4 -1.0000 21.8427 1.0000 -4.0686 -1.7241 0.0000 0.0000 1 1 4 1 1.0000 83.8750 1.0000 -6.5279 -1.6589 0.0000 0.0000 3 1 4 1 -1.0000 48.6477 1.0000 -8.0000 -1.8038 0.0000 0.0000 2 1 1 4 1.0000 98.8297 -0.2745 -4.9954 -1.9000 0.0000 0.0000 4 1 4 2 0.5000 2.8273 -0.1650 -7.9605 -2.0202 0.0000 0.0000 2 1 4 1 -1.0000 92.9120 -0.4541 -7.7688 -1.5996 0.0000 0.0000 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 0 1 4 0 0.2176 40.4126 0.3535 -3.9875 -2.0051 0.0000 0.0000 0 2 4 0 0.0000 0.1032 0.3000 -5.0965 0.0000 0.0000 0.0000 0 3 4 0 1.1397 61.3225 0.5139 -3.8507 -2.7831 0.0000 0.0000 0 4 4 0 0.7265 44.3155 1.0000 -4.4046 -2.0000 0.0000 0.0000 4 1 4 4 -0.0949 8.7582 0.3310 -7.9430 -2.0000 0.0000 0.0000 4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 3 2 3 2.1200 -3.5800 1.4500 19.5000 3 2 4 2.1215 -7.5000 1.4500 19.5000 4 2 3 1.7500 -4.3286 1.4500 19.5000 4 2 4 2.4000 -2.3575 1.4500 19.5000 ----------------------------------------------------------------------------- QM optimized glycine-water complexes: 13 nA-1w-a H -1.574211 0.912286 0.002139 O -0.220256 -0.984055 0.001245 C 0.170704 0.166434 0.003349 C 1.638617 0.566193 0.003880 N 2.596574 -0.517164 0.001909 O -0.639559 1.225226 0.005989 H 1.800722 1.208777 -0.864120 H 1.801261 1.206719 0.873434 H 2.471226 -1.105920 -0.811805 H 2.465817 -1.114187 0.808700 O -2.920537 -0.295298 -0.088331 H -3.545783 -0.494963 0.613152 H -2.208161 -0.955314 -0.029462 13 nA-1w-b H -0.641331 2.147881 0.175067 O 1.399086 1.321192 -0.450209 C 0.524658 0.662167 0.040341 C 0.587302 -0.821272 0.363722 N 1.796250 -1.499366 -0.044534 O -0.676611 1.205493 0.395751 H 0.451814 -0.916411 1.444579 H -0.285719 -1.301270 -0.081955 H 2.617604 -1.023165 0.306257 H 1.878728 -1.518401 -1.052782 O -2.878290 -0.675503 -0.342343 H -2.385895 0.062495 0.036352 H -3.634196 -0.810387 0.234244 13 NB-1w-a H -2.030917 1.858820 0.798051 O -1.492584 -1.299134 -0.012525 C -0.313474 -0.685751 0.005081 C -0.396045 0.843047 0.019966 N -1.788633 1.302090 -0.008510 O 0.733738 -1.286999 0.010557 H 0.132317 1.185763 0.908831 H 0.182274 1.208298 -0.827808 H -2.159863 -0.575915 -0.014650 H -2.003758 1.837888 -0.836822 O 2.838007 0.622595 -0.009260 H 2.279630 -0.173311 0.000810 H 3.744581 0.308357 -0.029295 13 NB-1w-b O -1.483391 -1.302178 -0.091064 C -0.312985 -0.684362 0.035415 C -0.410016 0.839966 0.134166 N -1.789569 1.299213 -0.056657 O 0.736393 -1.280149 0.078754 H -0.035305 1.115626 1.119585 H 0.292458 1.263853 -0.582630 H -1.915080 1.790367 -0.930330 H -2.106065 1.900591 0.689698 H -2.155043 -0.583778 -0.110106 O 2.842878 0.625629 -0.062255 H 3.733770 0.304970 -0.218961 H 2.283210 -0.166152 0.008388 13 NB-1w-c H -0.450314 2.670444 0.205696 O 0.423994 -0.566128 1.225640 C 0.952224 -0.327539 0.010108 C 0.595705 1.049443 -0.551876 N -0.483956 1.661829 0.218940 O 1.635424 -1.126439 -0.567393 H 1.493856 1.663505 -0.472683 H 0.386331 0.920042 -1.615069 H -0.071973 0.251711 1.455185 H -1.391005 1.348657 -0.106911 O -2.255903 -0.813999 -0.290581 H -1.658395 -1.348417 0.244574 H -2.636496 -1.417644 -0.934091 13 NB-1w-d H 3.330231 0.227532 -0.668064 O 0.165853 1.190068 -0.053003 C 0.198821 -0.141388 -0.027086 C 1.608118 -0.738967 -0.024022 N 2.635091 0.302488 0.059882 O -0.792505 -0.824969 -0.015782 H 1.654521 -1.454619 0.796707 H 1.705457 -1.314744 -0.944115 H 3.109720 0.311050 0.951340 H 1.105722 1.477248 -0.050876 O -3.614987 0.033516 0.042950 H -2.692403 -0.261271 0.021988 H -3.567403 0.990599 -0.012830 13 NB-1w-e H 0.557129 1.501403 -1.326399 O -0.266549 -1.308969 -0.166724 C -1.098403 -0.285347 0.026110 C -0.510436 1.084705 0.386129 N 0.728424 1.438245 -0.328686 O -2.291044 -0.427569 -0.044055 H -1.318945 1.799291 0.232515 H -0.289261 1.065262 1.456068 H 0.687855 -1.106744 -0.039311 H 1.043188 2.354704 -0.032349 O 2.414838 -0.743853 0.048381 H 2.100914 0.183974 -0.028740 H 2.915225 -0.818630 0.864759 13 NC-1w-a H -2.498745 -1.150491 0.431198 O -1.539206 1.241335 -0.106858 C -0.357425 0.619221 0.057054 C -0.473727 -0.888986 0.227782 N -1.727469 -1.534662 -0.097407 O 0.686991 1.229543 0.085865 H 0.340058 -1.329798 -0.348227 H -0.221569 -1.085602 1.273343 H -1.357920 2.189927 -0.182166 H -1.953377 -1.442379 -1.078541 O 2.934554 -0.571502 -0.080957 H 2.326292 0.178251 0.005806 H 3.785753 -0.193690 -0.312985 13 NC-1w-b H -1.195967 -0.995875 0.008991 O -0.647023 1.258857 -0.001266 C 0.147548 0.338312 0.006090 C 1.654337 0.568314 0.010562 N 2.541961 -0.575934 -0.006737 O -0.210264 -0.945158 0.013422 H 1.864080 1.210312 -0.846835 H 1.862998 1.182532 0.888783 H 2.394798 -1.143033 -0.831196 H 2.386806 -1.174413 0.793656 O -2.882096 -0.383424 -0.091738 H -2.464772 0.494967 -0.038496 H -3.537921 -0.424913 0.609006 13 ND-1w-a H 2.608717 -1.245955 -0.000535 O 1.232905 0.074855 1.292268 C 1.145589 -0.066831 0.100339 C 0.138656 0.630868 -0.781416 N -0.922358 1.216564 0.030230 O 1.972098 -0.853480 -0.615251 H 0.703251 1.360715 -1.374916 H -0.272283 -0.096432 -1.482796 H -1.356409 2.000439 -0.437818 H -0.546852 1.533602 0.916864 O -2.847626 -0.957439 -0.018238 H -2.980342 -1.372207 0.837121 H -2.264071 -0.191824 0.146704 13 z-1w-a O 0.249724 -0.718381 1.013901 C 1.020704 -0.301548 0.083589 C 0.586034 1.111111 -0.447506 N -0.704240 1.399332 0.253907 O 1.997504 -0.811489 -0.434425 H 1.324098 1.860098 -0.174049 H 0.452779 1.103112 -1.523866 H -0.604766 0.672822 1.046806 H -1.551919 1.030024 -0.304172 H -0.862073 2.419528 0.571222 O -2.192339 -0.845419 -0.375940 H -2.488173 -1.551522 -0.955031 H -1.419805 -1.184458 0.116957 13 z-1w-b H 0.259628 2.697025 0.158961 O -1.219819 -0.054264 -1.110436 C -0.843924 -0.467637 0.020093 C -0.361323 0.722763 0.927112 N 0.237910 1.645071 -0.084597 O -0.732790 -1.605591 0.476523 H -1.210764 1.211032 1.398792 H 0.373514 0.427489 1.666658 H -0.392240 1.373237 -0.918514 H 1.228018 1.273708 -0.304088 O 2.110856 -0.570874 -0.152070 H 2.632542 -0.968741 -0.854082 H 1.409436 -1.214166 0.049083 ------------------------------------------------- QM optimized glycine-(water)2 complexes: 16 nA-2w-a H 0.946389 -1.279286 -0.021901 O -0.209910 0.829267 -0.009113 C -0.715364 -0.279463 -0.005949 C -2.222027 -0.504018 0.003094 N -3.050105 0.681979 0.011432 O -0.042810 -1.416573 -0.009991 H -2.463240 -1.120317 -0.865533 H -2.451974 -1.124593 0.871765 H -2.861804 1.256507 -0.800260 H -2.846458 1.255898 0.819920 O 2.456147 1.577555 0.096379 H 2.691149 2.197762 -0.597905 H 1.485667 1.461179 0.051151 O 2.616598 -1.120563 -0.088566 H 2.774538 -0.151904 -0.036758 H 3.140614 -1.525702 0.606958 16 nA-2w-b O -0.248881 -0.175755 -1.087871 C -1.137923 -0.101781 -0.263864 C -0.962388 0.014871 1.243846 N 0.382786 0.101312 1.743558 O -2.430949 -0.118503 -0.620615 H -1.540748 0.887981 1.555925 H -1.478763 -0.843735 1.681776 H 0.866936 0.910624 1.372450 H 0.929824 -0.719687 1.515280 H -2.476834 -0.190105 -1.585610 O 1.501977 2.166292 -0.474980 H 1.160961 1.375200 -0.911528 H 2.444250 2.180080 -0.661689 O 1.996320 -1.848370 -0.258987 H 1.313997 -1.343721 -0.723610 H 2.155000 -2.633664 -0.788164 16 nA-2w-c H 1.487172 0.736940 0.356418 O 0.779407 -1.375899 -0.294898 C 0.054047 -0.499081 0.122363 C -1.446281 -0.641608 0.317975 N -2.028730 -1.884502 -0.136184 O 0.507509 0.713220 0.485359 H -1.636948 -0.508760 1.386694 H -1.932820 0.205021 -0.169227 H -1.534294 -2.679162 0.249162 H -1.968503 -1.965637 -1.142958 O -1.398423 2.844450 -0.359787 H -0.664588 2.348308 0.023894 H -1.545500 3.589258 0.227974 O 3.091629 0.189047 -0.164815 H 2.667256 -0.664623 -0.355121 H 3.841763 0.007767 0.407550 16 nA-2w-d H -1.248823 -2.047001 -0.508496 O 0.887577 -1.255028 -0.438093 C -0.089618 -0.551485 -0.495779 C -0.120727 0.969142 -0.510635 N 1.147899 1.641060 -0.625577 O -1.338096 -1.083333 -0.554063 H -0.784816 1.269805 -1.324088 H -0.631599 1.278353 0.405344 H 1.618217 1.406866 -1.489552 H 1.776966 1.408318 0.134245 O -3.393799 0.411620 1.070577 H -2.930863 -0.139124 0.428964 H -4.216702 0.669138 0.647872 O 3.006143 -0.141493 1.193605 H 3.852171 -0.571415 1.337081 H 2.497624 -0.722439 0.609944 16 nA-2w-e H -2.192397 -0.609232 -0.207891 O -0.253016 0.576610 0.251057 C -0.301885 -0.609500 -0.036100 C 0.908622 -1.524928 -0.162728 N 2.175711 -1.024763 0.307325 O -1.440934 -1.243933 -0.287715 H 0.657969 -2.458217 0.344632 H 0.982427 -1.784751 -1.222828 H 2.158197 -0.834214 1.300229 H 2.453579 -0.169191 -0.158429 O -3.049925 0.907818 0.194619 H -3.537314 1.466568 -0.416479 H -2.170083 1.303650 0.303192 O 2.174853 2.068038 -0.187525 H 1.293643 1.721970 0.023790 H 2.035761 2.875054 -0.688015 16 nB-2w-a H -3.300225 -0.789860 0.768826 O -0.263746 -1.774012 -0.066975 C -0.239203 -0.452606 0.023531 C -1.616264 0.207664 0.076888 N -2.680462 -0.794770 -0.028103 O 0.794350 0.177818 0.064036 H -1.668722 0.766794 1.010478 H -1.653853 0.953138 -0.716443 H -1.220565 -2.012320 -0.086036 H -3.238486 -0.681954 -0.862091 O 0.044538 2.946541 -0.046092 H 0.544532 2.117428 0.010339 H 0.699420 3.643418 -0.130189 O 3.605817 -0.704661 0.002866 H 3.618633 -1.662727 -0.054224 H 2.667638 -0.466371 0.022861 16 nB-2w-b H 0.583461 0.108746 1.490867 O 0.530867 -0.811862 1.134540 C 1.032847 -0.722696 -0.114152 C 1.493227 0.688112 -0.477749 N 1.003418 1.651256 0.506249 O 1.090316 -1.667418 -0.851560 H 2.583965 0.674591 -0.479874 H 1.168666 0.880434 -1.501527 H 0.079534 1.988893 0.248635 H 1.629927 2.432264 0.632008 O -1.844563 1.535329 -0.474757 H -2.103475 0.613981 -0.282021 H -2.653930 2.050326 -0.445828 O -2.251838 -1.175913 0.212139 H -2.240456 -1.809929 -0.511043 H -1.426331 -1.331677 0.693546 16 nB-2w-c H 2.697213 1.554412 -0.186843 O 0.817370 -0.997772 1.242778 C 0.583526 -0.974549 -0.065565 C 1.368288 0.096766 -0.817399 N 1.841042 1.114709 0.117069 O -0.188023 -1.736270 -0.601999 H 2.217932 -0.404618 -1.284679 H 0.727452 0.474143 -1.614390 H 1.407118 -0.226254 1.412453 H 1.121989 1.820599 0.244190 O -1.069545 2.035177 0.116088 H -1.675528 1.268913 0.094907 H -1.553680 2.757667 -0.290121 O -2.627094 -0.318687 -0.049988 H -3.032418 -0.653987 0.754147 H -1.969920 -0.986721 -0.306390 16 nB-2w-d H -1.978940 0.184649 -1.014671 O -1.596226 -0.718918 -1.101672 C -0.820206 -0.870189 -0.035136 C -0.924205 0.270751 0.973596 N -1.447640 1.470093 0.325648 O -0.112587 -1.839246 0.123612 H -1.616457 -0.067540 1.747405 H 0.052040 0.398825 1.440952 H -0.672385 2.009449 -0.048815 H -1.977287 2.049769 0.960425 O 1.484077 1.807995 -0.471541 H 1.938082 0.967661 -0.271475 H 1.886451 2.131666 -1.280851 O 2.496337 -0.753341 0.137813 H 3.084547 -1.015130 0.849752 H 1.711087 -1.325294 0.201287 16 nB-2w-e H -1.211024 1.375653 -0.263614 O 0.028850 -1.317428 0.093472 C -0.750372 -0.402507 -0.005114 C -2.263595 -0.593213 0.119285 N -2.974828 0.679035 -0.020103 O -0.375930 0.853968 -0.232702 H -2.557100 -1.312072 -0.645305 H -2.447907 -1.070634 1.081455 H -3.623832 0.685101 -0.793197 H -3.472821 0.945322 0.816738 O 2.721669 1.744676 0.174657 H 2.971949 0.816535 0.043421 H 1.771850 1.742875 0.025482 O 2.903286 -1.156469 -0.188987 H 1.945262 -1.282954 -0.089952 H 3.308218 -1.676729 0.509136 16 nB-2w-f H 0.528135 1.573849 -1.233000 O 0.892317 -1.418897 -0.165802 C -0.218072 -0.743814 0.092051 C -0.114549 0.720928 0.526560 N 0.836668 1.521947 -0.267802 O -1.296905 -1.288705 0.022810 H -1.126681 1.121693 0.513966 H 0.229514 0.719205 1.564055 H 1.731671 -0.907724 -0.066899 H 0.837700 2.474572 0.078387 O 3.171466 0.046462 -0.094677 H 2.554532 0.812713 -0.141245 H 3.747059 0.173385 0.663558 O -3.416588 0.591654 -0.124595 H -2.852387 -0.198351 -0.073244 H -4.312820 0.270239 -0.244521 16 nB-2w-g H 0.344503 1.107221 1.272738 O -0.108402 -0.438595 -1.276866 C -0.855338 -0.794717 -0.222906 C -0.186322 -0.870449 1.151709 N 0.790743 0.201382 1.400843 O -2.022635 -1.052598 -0.356097 H -1.005438 -0.890329 1.870969 H 0.325967 -1.834651 1.213015 H 0.858016 -0.349123 -1.091763 H 1.120753 0.150652 2.356821 O 2.516531 -0.013795 -0.725369 H 2.173666 0.098728 0.194551 H 3.198988 -0.689147 -0.707871 O -0.855638 2.334413 -0.085611 H -1.799417 2.507706 -0.026789 H -0.741123 1.844881 -0.908843 16 nB-2w-h H 1.928020 -1.039532 1.447957 O -0.147272 0.864075 -0.003092 C -0.304037 -0.447000 -0.131083 C 0.925186 -1.338322 -0.326485 N 2.110009 -0.946032 0.454441 O -1.404664 -0.944743 -0.130003 H 0.585711 -2.353894 -0.123352 H 1.185015 -1.287525 -1.386688 H 0.781350 1.195521 -0.064988 H 2.877658 -1.572774 0.243131 O 2.405506 1.773726 -0.031554 H 2.644402 0.830891 0.105054 H 2.869480 2.089695 -0.811003 O -3.930580 0.552432 0.146369 H -3.110346 0.046097 0.046835 H -3.642164 1.461762 0.253610 16 nC-2w-a H -1.193540 0.914451 0.354992 O -0.284030 0.527069 0.317796 C -0.387602 -0.742001 -0.110418 C 0.936008 -1.491154 -0.227617 N 2.095336 -1.017565 0.490635 O -1.453161 -1.247548 -0.397331 H 0.712582 -2.522395 0.047860 H 1.162507 -1.517847 -1.297310 H 1.933955 -0.969058 1.487030 H 2.407712 -0.107724 0.174206 O 2.184967 2.052426 -0.245854 H 1.265118 1.799733 -0.093427 H 2.174417 2.678096 -0.974177 O -2.938784 1.045523 0.105238 H -2.894060 0.105625 -0.144034 H -3.598402 1.121250 0.799827 16 nC-2w-b H 0.839518 -2.887998 0.495565 O -1.095579 -1.165116 -0.029845 C -0.102404 -0.292806 0.069918 C 1.283295 -0.915523 0.162069 N 1.427946 -2.329892 -0.108259 O -0.282553 0.916333 0.106548 H 1.931550 -0.336703 -0.496509 H 1.639664 -0.696601 1.172117 H -1.952174 -0.672637 -0.061219 H 1.177439 -2.553522 -1.062124 O 2.176503 2.426531 -0.046789 H 1.279201 2.065165 0.020822 H 2.077452 3.306516 -0.416896 O -3.061039 0.711583 -0.133874 H -2.274828 1.266384 0.001808 H -3.697444 0.953967 0.544008 16 nC-2w-c H -0.556881 1.165213 -0.015835 O -0.166383 -1.198464 0.014431 C 0.681440 -0.321830 0.013353 C 2.167427 -0.667270 0.035050 N 3.141741 0.401859 -0.036737 O 0.424434 0.972794 -0.000854 H 2.327662 -1.248546 0.945528 H 2.327730 -1.367840 -0.786206 H 3.032713 1.050133 0.732027 H 3.035868 0.937569 -0.888233 O -2.178766 1.568294 -0.082688 H -2.646460 0.703525 -0.047415 H -2.540642 2.109015 0.623923 O -2.924314 -1.024937 0.068445 H -1.969324 -1.239505 0.045633 H -3.335827 -1.529470 -0.637343 16 nD-2w-a H 1.489982 1.786029 -1.111181 O -0.223084 1.914574 0.406400 C 0.268349 0.890758 0.015668 C -0.112793 -0.494370 0.467063 N -1.362864 -0.453246 1.219907 O 1.280996 0.866878 -0.889166 H -0.223376 -1.124733 -0.416922 H 0.743360 -0.887729 1.026917 H -1.422394 0.406852 1.752717 H -1.429430 -1.233844 1.858852 O 3.231373 -1.231433 0.017665 H 2.792753 -0.587815 -0.550602 H 3.710146 -1.818934 -0.572196 O -3.114858 -0.906668 -1.038705 H -2.681136 -0.670216 -0.195885 H -3.768612 -0.222022 -1.196987 16 nD-2w-b H 2.148873 -0.013578 0.888083 O 0.776930 0.065129 -0.993796 C 0.487481 -0.425848 0.080092 C -0.827579 -1.117059 0.349130 N -1.793528 -0.815924 -0.702250 O 1.295917 -0.446451 1.133314 H -0.595435 -2.184582 0.448597 H -1.199200 -0.784382 1.319086 H -2.482891 -1.549969 -0.791545 H -1.315347 -0.709913 -1.589793 O 3.359666 0.776861 -0.162369 H 3.671894 1.678770 -0.050829 H 2.664263 0.800026 -0.840696 O -3.235885 1.444375 0.413570 H -3.105597 2.259489 -0.076000 H -2.764302 0.753738 -0.092231 16 nF-2w-a H 1.634753 0.863066 -0.360188 O -1.292856 1.491705 0.163013 C -0.206155 0.963972 0.246973 C 0.012782 -0.276644 1.118098 N 0.316525 -1.462653 0.293513 O 0.840512 1.449539 -0.408294 H 0.857250 -0.092081 1.784398 H -0.886636 -0.396430 1.721797 H -0.492617 -1.664873 -0.290095 H 0.445658 -2.264286 0.900211 O 2.772325 -0.452529 -0.437758 H 3.192853 -0.611350 -1.286716 H 1.997035 -1.061721 -0.370175 O -2.584796 -0.949126 -0.640117 H -2.466544 -0.016694 -0.397912 H -3.218671 -0.957742 -1.361080 16 nF-2w-b H -2.457984 -1.206923 -1.219793 O -0.503440 -1.447368 -0.074326 C -1.256664 -0.505035 0.051350 C -1.025424 0.719284 0.919163 N -0.554440 1.875057 0.170197 O -2.408484 -0.431647 -0.641241 H -1.958623 0.966302 1.426737 H -0.284015 0.456282 1.670445 H -1.198703 2.139523 -0.562703 H 0.369478 1.715954 -0.225512 O 2.344361 1.195362 -0.642792 H 2.995377 1.733102 -0.185784 H 2.462085 0.287850 -0.303834 O 2.274034 -1.417515 0.381025 H 1.312025 -1.540477 0.286763 H 2.682189 -2.153161 -0.082107 16 z-2w-a O 0.276589 0.030149 -1.124203 C 1.223742 -0.047171 -0.271263 C 0.780316 -0.152313 1.222137 N -0.711910 -0.024752 1.383933 O 2.430977 -0.053317 -0.440124 H 1.084370 -1.116305 1.622166 H 1.256272 0.635747 1.799508 H -1.189529 -0.771852 0.834109 H -1.029942 0.876730 0.974471 H -0.997471 -0.081873 2.357897 O -1.494999 -1.881795 -0.499304 H -0.884861 -1.298350 -1.012120 H -2.287125 -2.004162 -1.027782 O -1.353627 2.004591 -0.371177 H -0.750687 1.420231 -0.894229 H -1.113530 2.912979 -0.568329 16 z-2w-b O 0.688295 -0.749147 0.979439 C 1.348687 -0.364441 -0.046791 C 1.150377 1.159715 -0.340433 N 0.075093 1.615056 0.600131 O 2.071964 -0.988683 -0.802486 H 2.069086 1.704361 -0.140686 H 0.847034 1.318891 -1.369682 H 0.088581 0.781918 1.265920 H -0.860941 1.595568 0.152624 H 0.248981 2.504413 1.054371 O -2.284113 0.830375 -0.606501 H -2.199490 -0.132122 -0.397513 H -3.218287 1.045645 -0.563335 O -1.728823 -1.704671 0.180709 H -1.651208 -2.447861 -0.423096 H -0.822372 -1.550842 0.534533 16 z-2w-c H -1.353944 1.423668 -0.572442 O -1.703453 -0.187722 -1.079517 C -1.088652 -0.668667 -0.101815 C -0.798005 0.397265 1.008815 N -0.762424 1.695525 0.264673 O -0.670460 -1.817483 0.111062 H -1.615825 0.410678 1.725359 H 0.143873 0.229049 1.517903 H 0.214572 1.851195 -0.053746 H -1.120190 2.499322 0.768719 O 1.930025 1.398368 -0.354434 H 2.052386 0.430428 -0.208393 H 2.358316 1.595191 -1.191270 O 1.989727 -1.291335 0.069823 H 2.539095 -1.838911 0.634081 H 1.071907 -1.655510 0.109604 16 z-2w-d O -1.133373 1.452577 -0.167435 C -0.004631 1.073362 0.205442 C 0.000153 -0.091737 1.253111 N 0.005527 -1.388721 0.482232 O 1.121249 1.452995 -0.176564 H 0.895585 -0.067469 1.867123 H -0.895172 -0.075021 1.867450 H 0.869694 -1.409996 -0.105784 H -0.857447 -1.415946 -0.106587 H 0.008053 -2.195753 1.100294 O 2.429771 -0.795477 -0.624457 H 2.138076 0.150359 -0.501761 H 2.856282 -0.849896 -1.482696 O -2.422593 -0.807849 -0.628445 H -2.141734 0.140141 -0.501379 H -2.845589 -0.863088 -1.488394 -----------------------------------------------