Generated by yaff2lammps 424 atoms 512 bonds 1824 angles 1248 dihedrals 192 impropers 7 atom types 7 bond types 29 angle types 11 dihedral types 3 improper types 0.0000000000000000000000000000000000 26.4070248643267468935391661943867803 xlo xhi 0.0000000000000000000000000000000000 26.4070252891212220447414438240230083 ylo yhi 0.0000000000000000000000000000000000 26.4070257154843517355402582325041294 zlo zhi -0.0000000007111492372846892652846758 -0.0000000000659408828932501509572980 -0.0000000000464737531820980317620204 xy xz yz Masses 1 65.40900000 # Zn 2 15.99940000 # O_CE 3 15.99940000 # O_CA 4 12.01070000 # C_CA 5 12.01070000 # C_PH 6 12.01070000 # C_PC 7 1.00794000 # H_PH Bond Coeffs 1 682.36094515 1.27102391 2 499.48089314 1.38650552 3 328.64606795 1.49449724 4 465.15110963 1.39880394 5 406.68075027 1.08330871 6 107.02127303 2.03268653 7 113.67644184 1.98848069 Angle Coeffs 1 cross 193.48062339 101.27328163 101.27328163 1.27218805 1.27218805 123.91120600 2 cross 90.86010618 104.60333096 43.56504880 1.27186911 1.49086906 118.21448172 3 cross 90.86010618 43.56504880 104.60333096 1.49086906 1.27186911 118.21448172 4 cross 130.81104940 12.67739461 16.17645862 1.39837427 1.38759779 120.07946149 5 cross 130.81104940 16.17645862 12.67739461 1.38759779 1.39837427 120.07946149 6 cross 11.41676921 30.63883886 25.17734414 1.08331485 1.39837427 119.52155527 7 cross 11.41676921 25.17734414 30.63883886 1.39837427 1.08331485 119.52155527 8 cross 12.44667401 28.35704887 28.27577085 1.38759779 1.08331485 120.41324047 9 cross 12.44667401 28.27577085 28.35704887 1.08331485 1.38759779 120.41324047 10 cross 75.95522848 37.17414513 10.05189907 1.49086906 1.39837427 119.94754556 11 cross 75.95522848 10.05189907 37.17414513 1.39837427 1.49086906 119.94754556 12 cross 144.65705708 -7.34407121 -7.34407121 1.39837427 1.39837427 119.90241395 13 cross 20.17000841 2.28355442 -7.92322284 1.98727825 2.03828701 109.42277782 14 cross 20.17000841 -7.92322284 2.28355442 2.03828701 1.98727825 109.42277782 15 cross 22.09014578 27.25520258 27.25520258 1.98727825 1.98727825 108.41474547 16 cross 35.09855972 13.51120456 13.51120456 2.03828701 2.03828701 110.23699695 17 cross 60.09401332 6.52883112 6.33031133 1.27250698 1.98727825 133.24307044 18 cross 60.09401332 6.33031133 6.52883112 1.98727825 1.27250698 133.24307044 19 mm3 89.55892156 124.04066786 20 mm3 66.99975548 120.08429731 21 mm3 36.80738383 120.34964823 22 mm3 78.98317285 118.11635047 23 mm3 45.56202376 120.27481067 24 mm3 38.05295940 119.66571944 25 mm3 69.51816469 119.99726194 26 mm3 10.37923783 135.02173615 27 mm3 7.08946285 108.92035063 28 mm3 9.10447143 107.51166462 29 mm3 29.71892770 109.45766072 Dihedral Coeffs 1 1 3.64767899 2 -180.00000000 2 1 2.35495004 2 -180.00000000 3 1 0.77392291 2 -180.00000000 4 1 4.23729765 2 -180.00000000 5 1 3.96491674 2 -180.00000000 6 1 3.27183804 2 -180.00000000 7 1 2.21748040 2 -180.00000000 8 1 5.15273943 2 -180.00000000 9 1 0.07197799 2 -180.00000000 10 1 1.18073306 2 -180.00000000 11 1 0.13801067 3 -180.00000000 Improper Coeffs 1 27.54315214 0.30000000 2 196.72513766 0.20000000 3 21.31242806 0.10000000 Pair Coeffs 1 0.276000000000 2.290000000000 2.073000000000 # Zn 2 0.059000000000 1.820000000000 1.132500000000 # O_CE 3 0.059000000000 1.820000000000 1.132500000000 # O_CA 4 0.056000000000 1.940000000000 1.164600000000 # C_CA 5 0.056000000000 1.960000000000 1.164600000000 # C_PH 6 0.056000000000 1.960000000000 1.164600000000 # C_PC 7 0.020000000000 1.620000000000 0.730900000000 # H_PH Atoms 1 1 1 1.1385908011000001049950469678151421 7.7681655356393379818769062694627792 5.4353470464458997213341717724688351 5.4353481400207055429518732125870883 2 1 1 1.1385908011000001049950469678151421 18.6388604818900276427484641317278147 20.9716793824397242929080675821751356 20.9716786980636094028795923804864287 3 1 1 1.1385908011000001049950469678151421 18.6388604828091395404499053256586194 20.9716793882223804246223153313621879 5.4353481469762670030831941403448582 4 1 1 1.1385908011000001049950469678151421 7.7681655364778690042726339015644044 5.4353470521724522868112217111047357 20.9716787050184301222088834038004279 5 1 1 1.1385908011000001049950469678151421 18.6388604820358487756948306923732162 5.4353470549395410671422723680734634 20.9716787022728006206762074725702405 6 1 1 1.1385908011000001049950469678151421 7.7681655348670091143503668718039989 20.9716793909088075054114597151055932 5.4353481442725533057114262192044407 7 1 1 1.1385908011000001049950469678151421 7.7681655357115895199626720568630844 20.9716793851271745552367065101861954 20.9716787007712568424722121562808752 8 1 1 1.1385908011000001049950469678151421 18.6388604829732216217053064610809088 5.4353470492259390312028699554502964 5.4353481427881851217875919246580452 9 1 1 1.1385908011000001049950469678151421 5.4353480335349191321370199148077518 7.7681659778904474933369783684611320 5.4353473910968492788242656388320029 10 1 1 1.1385908011000001049950469678151421 20.9716779882094357390087679959833622 18.6388604499221948174181306967511773 20.9716794503401686711185902822762728 11 1 1 1.1385908011000001049950469678151421 5.4353480418414452657316360273398459 18.6388604476287227385000733193010092 20.9716794526507896989642176777124405 12 1 1 1.1385908011000001049950469678151421 20.9716779971001834326216339832171798 7.7681659755144787382619142590556294 5.4353473934498337527543299074750394 13 1 1 1.1385908011000001049950469678151421 20.9716779939941133648062532301992178 18.6388604508393349590278376126661897 5.4353473947126449417055482626892626 14 1 1 1.1385908011000001049950469678151421 5.4353480392393134223993911291472614 7.7681659787512575832124639418907464 20.9716794539569519884025794453918934 15 1 1 1.1385908011000001049950469678151421 20.9716779912964526033647416625171900 7.7681659763617938452284761297050864 20.9716794515814761723504489054903388 16 1 1 1.1385908011000001049950469678151421 5.4353480361288601940827902581077069 18.6388604485427613610681873979046941 5.4353473923970669900995744683314115 17 1 1 1.1385908011000001049950469678151421 5.4353473615433571808353008236736059 5.4353484119468289392784754454623908 7.7681665390863825493283911782782525 18 1 1 1.1385908011000001049950469678151421 20.9716786635264433868997002718970180 20.9716780214450366770506661850959063 18.6388602999156418604798091109842062 19 1 1 1.1385908011000001049950469678151421 20.9716786678593969384110096143558621 5.4353484156213465183782318490557373 18.6388602987394449428393272683024406 20 1 1 1.1385908011000001049950469678151421 5.4353473649551853341677087882999331 20.9716780252386136851328046759590507 7.7681665379556230632829283422324806 21 1 1 1.1385908011000001049950469678151421 5.4353473663194220577565829444210976 20.9716780238284776771706674480810761 18.6388602975496908698005427140742540 22 1 1 1.1385908011000001049950469678151421 20.9716786692716929962898575467988849 5.4353484142481827134929517342243344 7.7681665367625623019876002217642963 23 1 1 1.1385908011000001049950469678151421 20.9716786649501152339780674083158374 20.9716780228583630218963662628084421 7.7681665355948394946494772739242762 24 1 1 1.1385908011000001049950469678151421 5.4353473629214468232362378330435604 5.4353484133301899206003326980862767 18.6388602964345366785892110783606768 25 1 1 1.1385908011000001049950469678151421 7.7681661448906043077045069367159158 18.6388603674339208282617619261145592 18.6388609743165929444330686237663031 26 1 1 1.1385908011000001049950469678151421 18.6388598649385599514971545431762934 7.7681660573387638635267649078741670 7.7681658552096362058136946870945394 27 1 1 1.1385908011000001049950469678151421 18.6388598693962634911258646752685308 7.7681660528421563327583498903550208 18.6388609736337329536581819411367178 28 1 1 1.1385908011000001049950469678151421 7.7681661493951921215739275794476271 18.6388603629757554358548077289015055 7.7681658545225156231595065037254244 29 1 1 1.1385908011000001049950469678151421 18.6388598684865343102501356042921543 18.6388603657511033873106498504057527 7.7681658517638823013840010389685631 30 1 1 1.1385908011000001049950469678151421 7.7681661489359852268421491316985339 7.7681660555329976602934038965031505 18.6388609709207209164105734089389443 31 1 1 1.1385908011000001049950469678151421 7.7681661534287194115222519030794501 7.7681660600201682953525050834286958 7.7681658579038215250989196647424251 32 1 1 1.1385908011000001049950469678151421 18.6388598729334624692910438170656562 18.6388603702083806012979039223864675 18.6388609770715056868084502639248967 33 1 2 -1.1996262903999999060999925859505311 6.6017567794254068402892698941286653 6.6017568805824877742338685493450612 6.6017569851852506701561651425436139 34 1 2 -1.1996262903999999060999925859505311 19.8052692450136689217288221698254347 19.8052695509050984412624529795721173 19.8052698542058642772190069081261754 35 1 2 -1.1996262903999999060999925859505311 19.8052692451266771911377873038873076 19.8052695509947689345153776230290532 6.6017569850626030003581945493351668 36 1 2 -1.1996262903999999060999925859505311 6.6017567794610032549940115131903440 6.6017568806120694446804009203333408 19.8052698540833276297234988305717707 37 1 2 -1.1996262903999999060999925859505311 19.8052692455747880728722520871087909 6.6017568806341531129078248341102153 19.8052698541859548697630089009180665 38 1 2 -1.1996262903999999060999925859505311 6.6017567792593823128299845848232508 19.8052695509999701073411415563896298 6.6017569849619262001283459539990872 39 1 2 -1.1996262903999999060999925859505311 6.6017567793064513281819927215110511 19.8052695509013538810449972515925765 19.8052698543089888971735490486025810 40 1 2 -1.1996262903999999060999925859505311 19.8052692456725587533128418726846576 6.6017568805577271362494684581179172 6.6017569850833739408813016780186445 41 1 3 -0.6614125480999999417974777315976098 7.3942181733283014466451277257874608 5.8092937865263580832220213778782636 3.5019658020624895300443313317373395 42 1 3 -0.6614125480999999417974777315976098 19.0128078425525721684152813395485282 20.5977326425952682598108367528766394 22.9050610423764169354399200528860092 43 1 3 -0.6614125480999999417974777315976098 19.0128078411376932876919454429298639 20.5977326418579700373356899945065379 3.5019658064874317204839826445095241 44 1 3 -0.6614125480999999417974777315976098 7.3942181718381911892379321216139942 5.8092937857008299928907035791780800 22.9050610467861481822637870209291577 45 1 3 -0.6614125480999999417974777315976098 19.0128078564215385881652764510363340 5.8092937813638991784159770759288222 22.9050610450410161433865141589194536 46 1 3 -0.6614125480999999417974777315976098 7.3942181862512610379667421511840075 20.5977326373507381163108220789581537 3.5019658046746764412660013476852328 47 1 3 -0.6614125480999999417974777315976098 7.3942181846366104025491949869319797 20.5977326379863434624439832987263799 22.9050610442565165669748239452019334 48 1 3 -0.6614125480999999417974777315976098 19.0128078545243539565490209497511387 5.8092937816891616620296190376393497 3.5019658041565966399844000989105552 49 1 3 -0.6614125480999999417974777315976098 3.5019657909495807146527113218326122 7.3942187212764647341600721119903028 5.8092944677925419938446793821640313 50 1 3 -0.6614125480999999417974777315976098 22.9050602369784179757061792770400643 19.0128076948782052113529061898589134 20.5977323618679157846145244548097253 51 1 3 -0.6614125480999999417974777315976098 3.5019657972852078486880600394215435 19.0128076933941407844486093381419778 20.5977323633455640106149076018482447 52 1 3 -0.6614125480999999417974777315976098 22.9050602427862557419757649768143892 7.3942187215476389283708158473018557 5.8092944675320916658733949589077383 53 1 3 -0.6614125480999999417974777315976098 22.9050602407389938264259399147704244 19.0128077137566151577630080282688141 5.8092944665556016659024862747173756 54 1 3 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7 32 128 506 7 2 131 507 1 96 168 508 1 111 168 509 1 174 102 510 1 115 174 511 1 128 184 512 1 131 184 Angles 1 13 41 1 33 2 13 132 1 33 3 15 132 1 41 4 15 132 1 78 5 13 78 1 33 6 15 78 1 41 7 13 42 2 34 8 15 131 2 42 9 15 131 2 77 10 13 131 2 34 11 15 77 2 42 12 13 77 2 34 13 13 74 3 35 14 15 74 3 43 15 13 43 3 35 16 15 134 3 74 17 13 134 3 35 18 15 134 3 43 19 15 73 4 44 20 13 73 4 36 21 13 44 4 36 22 15 133 4 73 23 15 133 4 44 24 13 133 4 36 25 13 45 5 37 26 15 80 5 45 27 13 80 5 37 28 15 136 5 45 29 15 136 5 80 30 13 136 5 37 31 15 135 6 46 32 15 135 6 79 33 13 135 6 38 34 13 46 6 38 35 15 79 6 46 36 13 79 6 38 37 15 130 7 76 38 13 130 7 39 39 15 130 7 47 40 13 76 7 39 41 15 76 7 47 42 13 47 7 39 43 15 129 8 75 44 13 129 8 40 45 15 129 8 48 46 13 75 8 40 47 15 75 8 48 48 13 48 8 40 49 13 49 9 33 50 15 68 9 49 51 13 68 9 33 52 15 101 9 49 53 13 101 9 33 54 15 101 9 68 55 13 50 10 34 56 15 67 10 50 57 13 67 10 34 58 15 102 10 50 59 15 102 10 67 60 13 102 10 34 61 15 97 11 51 62 13 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61 126 13 86 21 39 127 15 107 22 85 128 15 107 22 62 129 13 107 22 40 130 15 85 22 62 131 13 85 22 40 132 13 62 22 40 133 13 82 23 35 134 15 82 23 63 135 15 110 23 82 136 13 110 23 35 137 15 110 23 63 138 13 63 23 35 139 13 81 24 36 140 15 81 24 64 141 15 109 24 81 142 13 109 24 36 143 15 109 24 64 144 13 64 24 36 145 13 89 25 39 146 15 125 25 89 147 15 125 25 118 148 13 125 25 39 149 15 118 25 89 150 13 118 25 39 151 13 90 26 40 152 15 117 26 90 153 13 117 26 40 154 15 126 26 90 155 15 126 26 117 156 13 126 26 40 157 15 121 27 114 158 15 121 27 91 159 13 121 27 37 160 15 114 27 91 161 13 114 27 37 162 13 91 27 37 163 15 113 28 92 164 13 113 28 38 165 15 122 28 113 166 15 122 28 92 167 13 122 28 38 168 13 92 28 38 169 13 93 29 35 170 13 123 29 35 171 15 123 29 93 172 15 123 29 120 173 13 120 29 35 174 15 120 29 93 175 13 124 30 36 176 15 124 30 94 177 15 124 30 119 178 13 94 30 36 179 13 119 30 36 180 15 119 30 94 181 13 116 31 33 182 15 116 31 95 183 13 127 31 33 184 15 127 31 116 185 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