Cartesian coordinates of BDE and H-BDE calculations H H 0.00000000 0.00000000 0.00000000 Bond Number - 1 O -1.86709700 -1.31263100 1.50842500 O -1.59702200 2.43792000 0.83521000 O -2.38669100 1.54809900 -0.87324300 N -3.16806200 -1.67733500 -0.31225700 H -3.98672500 -1.69732300 0.27864400 H -3.31184500 -1.44836300 -1.28268100 C -1.35087200 1.74197800 -0.18821800 C -1.98352200 -1.37112200 0.29699400 C 0.00788300 1.22790000 -0.54309300 H 0.73674300 1.89797400 -0.08066500 H 0.11094200 1.31337400 -1.63143000 C 0.28671100 -0.23714900 -0.11014400 H 0.24053300 -0.28664200 0.98048400 C -0.78070900 -1.21686000 -0.63760700 H -1.09654100 -0.95675400 -1.65291100 H -0.34059900 -2.21852300 -0.70036500 C 1.69091100 -0.67084000 -0.57881800 H 1.83170500 -1.71473200 -0.27068500 H 1.71125500 -0.67344400 -1.67720000 C 2.98680200 0.14991600 1.46827300 H 2.11197300 0.60662000 1.93771200 H 3.86614800 0.70890300 1.80045200 H 3.07550500 -0.87033900 1.85710100 C 2.89545500 0.14186600 -0.06434800 H 2.79107000 1.17995600 -0.40516600 C 4.19172700 -0.40578400 -0.68026400 H 4.36461300 -1.44156000 -0.36862000 H 5.05713000 0.18382900 -0.36504900 H 4.15469000 -0.38816300 -1.77361700 Bond Number - 2 O -2.13432800 -0.87408300 1.48193900 O -1.33877700 2.47941100 0.58931600 H -2.24926500 2.73597800 0.80225400 O -2.43678800 1.27975000 -0.95908200 N -3.12986200 -1.96674800 -0.20670500 H -3.98170300 -1.42738800 -0.02413100 C -1.39613200 1.58988000 -0.42687400 C -2.04148600 -1.32392400 0.34480300 C -0.03732200 1.03735000 -0.78112900 H 0.71784500 1.77734800 -0.51683800 H -0.01832300 0.88878200 -1.86443600 C 0.28374100 -0.30841700 -0.07774200 H 0.23742100 -0.15154900 1.00318100 C -0.74436900 -1.40000800 -0.43114300 H -0.97263600 -1.41067500 -1.50163900 H -0.32519100 -2.38768300 -0.20136200 C 1.70070500 -0.79089700 -0.45463200 H 1.86028800 -1.76421200 0.02722200 H 1.73051400 -0.98059500 -1.53590300 C 2.96172000 0.39015500 1.43076200 H 2.07841700 0.91318400 1.80562700 H 3.83321400 1.00579600 1.67085900 H 3.05475600 -0.54824300 1.98866000 C 2.88529100 0.12122000 -0.07894500 H 2.76306400 1.08476200 -0.58940200 C 4.19696400 -0.49567400 -0.58688200 H 4.38785900 -1.46117600 -0.10568300 H 5.04796700 0.15618600 -0.37025300 H 4.16928700 -0.66201500 -1.66790700 Bond Number - 3 O -0.97310300 -2.27516500 1.26775000 O -1.43004900 2.48493500 1.16934200 H -2.31571300 2.78329200 1.42657800 O -2.52475600 2.12437500 -0.75921600 N -2.50795600 -2.74092600 -0.35138700 H -2.91337600 -3.44938400 0.24084800 H -3.07233800 -2.38527100 -1.10598800 C -1.50312200 2.06707700 -0.11878600 C -1.49240100 -1.98144100 0.19189100 C -0.18598200 1.51484100 -0.60599500 H 0.62018700 2.14744900 -0.23140900 H -0.19216400 1.56287300 -1.69719400 C 0.04188900 0.05312900 -0.13935500 H 0.05208800 0.01838000 0.95296900 C -1.05630100 -0.84109700 -0.60661000 H -1.50396300 -0.66878000 -1.58144700 C 1.40977300 -0.49314400 -0.64644700 H 1.47327700 -1.54379800 -0.34387100 H 1.40316600 -0.48112900 -1.74338300 C 2.79597800 0.21206800 1.38658100 H 1.97008600 0.73081500 1.87960800 H 3.72354000 0.69600700 1.70589300 H 2.80910000 -0.81739900 1.75920100 C 2.67265400 0.23576000 -0.14324700 H 2.62675500 1.28325100 -0.46697200 C 3.91593200 -0.38686300 -0.79690900 H 4.02792500 -1.43559600 -0.50201100 H 4.82419300 0.14203600 -0.49408700 H 3.85567100 -0.35139400 -1.88878300 Bond Number - 4 O -2.29878500 -2.29229500 0.83838200 O -0.91613300 2.94581000 0.89278000 H -1.43564200 3.61224100 0.41994300 O -1.49072100 1.79841300 -0.96126100 N -3.30980400 -0.67361000 -0.39297600 H -4.15543300 -0.76414500 0.15009800 H -3.17684100 0.15655500 -0.95130000 C -0.90932800 1.82511000 0.11510900 C -2.23782800 -1.43560800 -0.02947700 C -0.16289700 0.74852700 0.72907000 H 0.25916300 0.97179000 1.70196600 C 0.15841200 -0.56903100 0.09857800 H 0.31432500 -1.27832500 0.91708400 C -0.95046400 -1.16227000 -0.80144900 H -1.12739100 -0.51858600 -1.66210700 H -0.59864000 -2.13188500 -1.16312100 C 1.48739400 -0.47857900 -0.71568200 H 1.67764000 -1.47516200 -1.13359800 H 1.31838000 0.19068800 -1.56652500 C 3.10296400 -0.94926700 1.21248200 H 2.31385500 -1.00336200 1.96696000 H 4.01207800 -0.60728600 1.71491000 H 3.28679100 -1.96690200 0.85060100 C 2.74101000 -0.01474800 0.04949900 H 2.54265300 0.98277800 0.46272200 C 3.92144200 0.11713300 -0.92404800 H 4.16886100 -0.85122900 -1.37268400 H 4.81562700 0.48221900 -0.41085700 H 3.69408400 0.81286200 -1.73696900 Bond Number - 5 O -1.24739300 -1.19707400 1.31713000 O -0.62695200 2.31517900 1.08075300 H -1.32171500 2.46262400 1.74073600 O -2.41160200 1.64021400 -0.10696900 N -2.93697300 -1.90236400 -0.01712800 H -3.53592700 -1.99879100 0.78964400 H -3.38581500 -1.80120700 -0.91304500 C -1.21644100 1.78386100 -0.01190400 C -1.69484500 -1.37225200 0.19893500 C -0.20736800 1.37937100 -1.07121000 H 0.67023400 2.02251600 -0.99530500 H -0.69136900 1.56859700 -2.04046900 C 0.19375100 -0.07212200 -0.96892600 C -0.87686500 -1.11341100 -1.08347900 H -1.57487300 -0.85830700 -1.89390500 H -0.43129200 -2.07906000 -1.34763000 C 1.65178400 -0.41497400 -1.03731400 H 1.77105500 -1.49471100 -1.18391300 H 2.08291500 0.06528900 -1.93200500 C 2.18933800 -0.81167200 1.42848700 H 1.12776300 -0.75945000 1.67567000 H 2.76515900 -0.45716200 2.28889400 H 2.44533200 -1.86658700 1.27296300 C 2.52209800 0.01088300 0.17811200 H 2.30226600 1.06359200 0.39497100 C 4.01119500 -0.09558600 -0.17722400 H 4.27943400 -1.12730800 -0.43119500 H 4.63706300 0.20864800 0.66663800 H 4.27028200 0.53671000 -1.03233000 Bond Number - 6 O -1.79320800 -1.32913200 1.33541400 O -1.52998500 2.22040700 1.18695600 H -2.44632200 2.30537200 1.49143200 O -2.59775200 1.43776000 -0.62883500 N -2.91353600 -1.93484400 -0.54014800 H -3.75973300 -2.03083800 0.00239800 H -3.02521400 -1.75131100 -1.52446100 C -1.56315000 1.66856100 -0.04683000 C -1.82026000 -1.44868500 0.12203200 C -0.18215900 1.36621500 -0.57436100 H 0.52011100 2.10082800 -0.17739100 H -0.21525100 1.45963100 -1.66174800 C 0.32651800 -0.06821200 -0.19764600 H 0.30578100 -0.14428600 0.89448700 C -0.59455000 -1.17477000 -0.74997600 H -0.88644200 -0.96221000 -1.78338900 H -0.03549900 -2.11687600 -0.77003500 C 1.73796400 -0.22771100 -0.67477600 H 1.90954400 -0.57709700 -1.69076100 C 3.25266200 -1.05258400 1.15723600 H 2.38811500 -1.32520500 1.76740800 H 4.06596100 -0.76627200 1.83179700 H 3.56825300 -1.94052000 0.60098300 C 2.91749500 0.10733500 0.18691200 H 2.64817000 0.97140700 0.81322800 C 4.14783700 0.48783200 -0.65035500 H 4.45076900 -0.34595200 -1.29259500 H 4.99763900 0.73869100 -0.00925900 H 3.94227500 1.34837900 -1.29275400 Bond Number - 7 O -2.11202600 -0.95076400 1.50154500 O -0.98950100 2.39548300 0.83712500 H -1.86313300 2.75101500 1.06020200 O -2.15512800 1.66329500 -0.93808600 N -3.27803100 -1.48336700 -0.36882600 H -4.13985000 -1.29073900 0.12102200 H -3.29972700 -1.39394600 -1.37218300 C -1.11784600 1.70239100 -0.31716800 C -2.12208600 -1.21138200 0.31022000 C 0.15624300 0.99445400 -0.70095700 H 1.01040800 1.60190400 -0.39458900 H 0.16540700 0.90338900 -1.79041700 C 0.29337100 -0.41114100 -0.06347200 H 0.22309900 -0.30788500 1.02231300 C -0.83360100 -1.36485700 -0.49805900 H -1.03044000 -1.27455600 -1.57133600 H -0.50985000 -2.39846900 -0.32701900 C 1.67733900 -1.01114300 -0.42140700 H 1.71079800 -2.02209000 0.02200300 H 1.72858600 -1.15906300 -1.50728900 C 3.09547000 -0.02541800 1.50269200 H 2.16635900 0.15302400 2.05047600 H 3.76804600 0.81584100 1.69645000 H 3.56392300 -0.91443600 1.96136600 C 2.87296000 -0.22598300 0.03593900 C 4.04446900 -0.07964900 -0.88256600 H 4.69589200 -0.97199600 -0.86133200 H 4.67678900 0.76849900 -0.60027200 H 3.73523300 0.05533600 -1.92361900 Bond Number - 8 O -1.95810800 -0.92076400 1.56228700 O -1.23724500 2.43180600 0.69244100 H -2.14474100 2.69228500 0.91196200 O -2.32843600 1.42766400 -0.99514300 N -3.11765100 -1.76513600 -0.19308700 H -3.97730700 -1.64216500 0.32207900 H -3.18992100 -1.77993200 -1.19788000 C -1.29643200 1.64159100 -0.40264600 C -1.98097300 -1.28823700 0.39971200 C 0.05198300 1.07051500 -0.76694900 H 0.81934700 1.78894800 -0.47687000 H 0.07381000 0.95589400 -1.85424600 C 0.34405200 -0.29922100 -0.10014000 H 0.30472400 -0.17022500 0.98445600 C -0.71840200 -1.35509600 -0.46034200 H -0.97041900 -1.31098700 -1.52495800 H -0.30187500 -2.35337800 -0.28170200 C 1.74355200 -0.80945800 -0.50149700 H 1.88427700 -1.79909300 -0.05099600 H 1.76774400 -0.96286600 -1.58859500 C 3.05848600 0.27852400 1.41878400 H 2.19158600 0.81213700 1.81503900 H 3.94798500 0.86467300 1.66538700 H 3.13317200 -0.68046200 1.94077700 C 2.95626000 0.06296900 -0.10175700 H 2.82419900 1.05836900 -0.56253000 C 4.21766700 -0.51543300 -0.65648000 H 4.21944600 -1.04215400 -1.60416900 H 5.17468700 -0.30166800 -0.19493300 Bond Number - 9-1 O -2.07612400 -1.64662600 1.18545200 O -2.24157100 2.58881700 0.04291400 N -3.40696200 -0.96114500 -0.51503800 H -4.22717100 -1.08332900 0.06019900 H -3.49882200 -0.42066300 -1.35913800 C -1.44384900 1.83667600 0.48489300 C -2.18971100 -1.18282200 0.06459900 C -0.11926500 1.40761700 -0.11574000 H 0.63644100 1.92994100 0.48044000 H -0.06055900 1.79073400 -1.14456200 C 0.13965300 -0.11251500 -0.07125900 H 0.11181300 -0.44058500 0.97087400 C -0.96908900 -0.89270400 -0.81045200 H -1.24716900 -0.38617200 -1.74129100 H -0.58235700 -1.87717000 -1.09377300 C 1.51842600 -0.44947100 -0.67461500 H 1.63359100 -1.54056500 -0.64951300 H 1.51798100 -0.16942600 -1.73680800 C 2.88690700 -0.22718000 1.47455700 H 2.03681100 0.10565500 2.07539400 H 3.78971800 0.20506200 1.91540600 H 2.95657000 -1.31576000 1.57557300 C 2.75633300 0.17495900 -0.00144600 H 2.66886700 1.26806800 -0.05024600 C 4.02226300 -0.21080000 -0.78126500 H 4.17450600 -1.29549500 -0.76716500 H 4.91091200 0.25426000 -0.34525700 H 3.95916200 0.10335900 -1.82741200 Bond Number - 9-2 (O-H) O 0.00000000 0.00000000 0.10842900 H 0.00000000 0.00000000 -0.86743100 Bond Number - 10-1 O 2.33728500 1.52066500 1.26375500 O 1.99542000 -1.82668200 0.82071800 H 2.94437700 -1.91363400 0.99919800 O 2.81042300 -0.91272400 -1.06431900 C 1.86434500 -1.20293300 -0.37335600 C 2.01004900 1.94435800 0.21012300 C 0.42051300 -0.90965900 -0.70311300 H -0.19377200 -1.72545900 -0.31993300 H 0.33381600 -0.88807000 -1.79241000 C -0.08670600 0.43383500 -0.12122400 H -0.00501100 0.38867900 0.96836800 C 0.77065600 1.62941600 -0.60629500 H 1.08321000 1.51823800 -1.64875900 H 0.18951700 2.55925700 -0.57062800 C -1.56245000 0.67350200 -0.50591100 H -1.86028100 1.64984700 -0.10182200 H -1.62934200 0.76385600 -1.59831700 C -2.61949600 -0.52149000 1.49416300 H -1.66499400 -0.87441100 1.89254900 H -3.38627600 -1.23895500 1.79967300 H -2.84959000 0.43478500 1.97709900 C -2.59624200 -0.36863700 -0.03330300 H -2.33674600 -1.34145400 -0.46879600 C -3.98860000 0.00603600 -0.56261100 H -4.31688800 0.96856600 -0.15547800 H -4.73190000 -0.74435300 -0.27913000 H -3.99355300 0.08647000 -1.65369100 Bond Number - 10-2 (NH2) N 0.00000000 0.14232700 0.00000000 H 0.80638900 -0.49815000 0.00000000 H -0.80638900 -0.49813800 0.00000000 Bond Number - 11-1 O 2.69390500 1.36378500 -0.22144800 N 3.73425100 -0.64135600 -0.09796600 H 4.62016500 -0.19554200 0.08495600 H 3.68036800 -1.64530100 -0.07735700 C 2.63110600 0.14716600 -0.26839400 C 0.26051500 -0.13080000 1.66394900 H 0.88347300 0.54933800 2.23159800 H -0.15492000 -0.99114200 2.17859300 C 0.11246400 0.01928100 0.18434300 H 0.13332500 1.08602700 -0.06138600 C 1.33073000 -0.59376600 -0.56135400 H 1.41990100 -1.65956200 -0.32710600 H 1.16330100 -0.51233000 -1.64229500 C -1.19170900 -0.60994700 -0.34446500 H -1.20227900 -0.53866900 -1.44020400 H -1.18104400 -1.68258700 -0.10802800 C -2.67216500 1.46881600 -0.21893700 H -1.86551800 2.10325300 0.15578100 H -3.61305600 1.87260700 0.16630500 H -2.69340200 1.56312900 -1.31066600 C -2.49737700 0.00185200 0.19875200 H -2.45391500 -0.03267600 1.29487700 C -3.70382800 -0.83460100 -0.25054900 H -3.79307700 -0.83857800 -1.34278100 H -4.63687700 -0.43262400 0.15526300 H -3.61586900 -1.87413000 0.07972300 Bond Number - 11-2 (COOH) O 1.11739900 0.01654400 -0.00001000 H 1.12842000 0.99433200 0.00004200 O -1.15809600 0.17337300 -0.00000500 C -0.13380700 -0.41894400 0.00001300 Bond Number - 12-1 O 2.43437000 -1.37038400 0.53674400 H 3.36961700 -1.53137300 0.73263800 O 3.38331100 0.16657300 -0.79828800 C 2.38540100 -0.35471100 -0.36569300 C 0.96539700 0.00429200 -0.72843000 H 0.47424900 -0.90359800 -1.08760300 H 1.00954000 0.72143700 -1.55027600 C 0.17032800 0.59769800 0.45861300 H 0.15585900 -0.15606300 1.25795600 C 0.82196100 1.83232800 0.99216700 H 1.69821100 2.26651400 0.52648200 H 0.40247000 2.33310900 1.85688800 C -1.30541900 0.88640200 0.06780300 H -1.78196800 1.39066600 0.91785400 H -1.30615000 1.61267600 -0.75369800 C -2.30465200 -1.35373800 0.80344500 H -1.34068900 -1.78558700 1.08445600 H -2.95714200 -2.17915200 0.50414800 H -2.73968300 -0.89590300 1.69896500 C -2.17709600 -0.32301800 -0.32724800 H -1.71471900 -0.82069500 -1.18911800 C -3.56378400 0.16310000 -0.77488700 H -4.08709300 0.66270200 0.04766400 H -4.18713100 -0.67262400 -1.10578900 H -3.48964900 0.87426300 -1.60283300 Bond Number - 12-2 (CONH2) O -1.21609900 0.15240900 -0.00001400 N 1.08241900 0.09328500 -0.00006900 H 1.24823600 1.09555300 0.00021200 H 1.87406300 -0.52636800 0.00009100 C -0.16173900 -0.40690800 0.00005000