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  1. BOND NI N3 .68 2.0600 0 0 FF AS IN V.J.Thom'S THESIS MODIFIED K.J.L. BOND NI O3 .68 2.140 BONDLENGTHS MODIFIED FROM NI-N3 2.10 & NI-O3 2.10 BOND CU O3 .68 2.140 BOND RC RC 9.7 1.395 RC=AROMATIC3 C BOND RC C3 4.4 1.525 BOND RC H 4.8 1.084 BOND RC O3 4.9 1.300 BOND FE O3 1.0 2.02 BOND NH O3 6.0 1.37 NH=N3 IN CHELATE RING TO FE HYDROXAMATE BOND NH C3 6.0 1.48 BOND NH CH 5.0 1.32 CH=C3 IN CHELATE RING TO FE HYDROXAMATE BOND CH O3 8.0 1.28 BOND CH C3 5.0 1.54 BOND C3 O3 6.5 1.43 NB !! NH,CH,NAM,CAM PARAMETERS ARE NOT PUT IN BOND N2 O2 6.5 1.24 BY BOYDPREP - MUST EDIT .BOY FILE OR ALTER BOND CO O3 2.0 1.85 .MLF FILE (c.f. C3 AND RC) BOND CO CL 1.41 2.20 BOND N3 CO 2.0 1.925 BOND N3 LP 6.16 .5 BOND C3 O2 6.5 1.22 BOND O3 H 7.76 .99 BOND N3 H 6.16 .99 BOND H C3 5.0 1.08 BOND C3 C3 5.0 1.54 BOND C3 N3 6.0 1.48 BOND CAM CAM 9.0 1.38 CAM=C3 ADJACENT TO NAM BOND CAM C3 4.4 1.53 BOND CAM N3 5.0 1.40 BOND CAM NAM 6.0 1.38 NAM=AMIDE N BOND CAM O3 4.9 1.30 BOND CAM H 4.8 1.08 BOND NAM C3 4.7 1.45 BOND NAM H 4.9 1.00 BOND LP O3 7.76 .5 BOND NI S3 1.00 2.45 BOND C3 S3 2.64 1.82 BOND S3 LP 6.00 1.00 ANGL NI S3 C3 0.20 1.911 ANGL NI S3 LP 0.10 1.911 ANGL N3 NI S3 0.25 1.571 ANGL S3 NI S3 0.25 1.571 ANGL C3 C3 S3 0.42 1.911 ANGL S3 C3 H 0.30 1.911 ANGL C3 S3 C3 0.85 1.745 ANGL C3 S3 LP 0.30 1.911 0 0 SHOULD BE 120 DEG ANGL LP S3 LP 0.30 1.911 0 0 SHOULD NOT EXIST ANGL NI N3 C3 0.200 1.911 ANGL NI N3 H .1 1.911 ANGL NI O3 RC 0.200 1.911 ANGL NI O3 C3 0.200 1.911 ANGL N3 NI N3 .300 1.571 ANGL O3 NI N3 .300 1.571 ANGL O3 NI O3 .300 1.571 ANGL RC RC RC .96 2.094 ANGL RC RC H .96 2.094 ANGL RC RC O3 .96 2.094 ANGL RC RC C3 .96 2.094 ANGL RC O3 C3 .9 1.911 ANGL RC C3 C3 1.0 1.911 ANGL RC C3 H .65 1.911 ANGL O3 FE O3 .2 1.571 ANGL FE O3 NH .2 2.094 ANGL O3 NH C3 .5 2.094 ANGL O3 NH CH .5 2.094 ANGL NH CH C3 .5 2.094 ANGL NH CH O3 .5 2.094 ANGL CH O3 FE .2 2.094 ANGL N2 CO O3 .68 1.571 ANGL N2 CO CL .68 1.571 0 0 0 0 CHANGED FROM 1.0 BY PETER 20 NOV 1990 ANGL CO N2 O2 .142 2.095 ANGL N3 RH N3 .768 1.571 ANGL RH N3 H .200 1.911 ANGL NI O3 C3 0.2 1.911 ANGL C3 N2 O2 0.142 2.094 ANGL C3 O3 C3 0.9 1.911 ANGL O3 C3 H 0.7 1.911 ANGL H O3 C3 0.40 2.095 ANGL O3 C3 C3 0.90 1.911 ANGL O3 C3 O3 0.90 1.911 ANGL O2 N2 O2 0.8 2.094 ANGL O2 C2 O2 0.8 2.094 ANGL C3 C2 O2 0.8 2.094 ANGL N3 CO N3 .68 1.571 ANGL O3 CO O3 .68 1.571 ANGL H N3 C3 .56 1.911 ANGL H O3 H .53 1.911 ANGL NI O3 H .1 1.911 ANGL CU O3 H .1 1.911 ANGL CO O3 H .2 1.911 ANGL H N3 H .53 1.911 ANGL H C3 C3 .65 1.911 ANGL H C3 N3 .65 1.911 ANGL H C3 H .52 1.911 ANGL CO N3 H .2 1.911 ANGL CO N3 C3 .4 1.911 ANGL C3 C3 C3 1.0 1.911 ANGL C3 C3 N3 .9 1.911 ANGL N3 C3 N3 .9 1.911 ANGL N3 C3 O3 .9 1.911 ANGL C3 O3 C3 .9 1.911 ANGL C3 N3 C3 .9 1.911 ANGL C3 N3 LP .56 1.911 ANGL C3 O3 LP .56 1.911 ANGL LP O3 LP .53 1.911 ANGL H N3 LP .53 1.911 ANGL H O3 LP .53 1.911 ANGL NI O3 LP .1 1.911 ANGL CO O3 LP .2 1.911 ANGL CAM CAM C3 .1 2.094 ANGL C3 CAM C3 .1 2.094 ANGL CAM CAM CAM .1 2.094 ANGL C3 CAM O3 .1 2.094 ANGL C3 CAM N3 .1 2.094 ANGL C3 CAM NAM .1 2.094 ANGL O3 CAM N3 .1 2.094 ANGL O3 CAM NAM .1 2.094 ANGL C3 CAM H .1 2.094 ANGL CAM CAM H .1 2.094 ANGL C3 NAM CAM .1 2.059 ANGL C3 NAM H .1 2.042 ANGL CAM NAM H .1 2.077 NONB RC C3 230 4.206 .710 NONB RC H 363.7 4.484 9.765 NONB RC O3 314.9 4.380 .762 NONB O3 O3 1023 4.792 0.933 NONB CO N3 0 0 0 NONB O3 N3 1249 4.669 1.139 NONB N3 N3 1295 4.55 1.39 NONB RH H 0.00 0.00 0.00 NONB H N3 195 4.32 .69 NONB H C3 218 4.2 .84 NONB H H 45.8 4.08 .341 NONB O3 H 195 4.32 .69 NONB NI C3 0 0 0 NONB CO C3 0 0 0 NONB C3 C3 1640 4.32 2.07 NONB NI H 218 4.2 .84 NONB CO H 0 0 0 NONB O3 C3 1472 4.44 1.695 NONB C3 N3 1472 4.44 1.695 NONB O3 LP 98.0 4.32 .35 NONB N3 LP 98 4.32 .35 NONB C3 LP 109 4.2 .42 NONB H3 LP 23 4.08 .17 NONB LP LP 11.5 4.08 .09 NONB O3 NAM 1249 4.669 1.139 NONB N3 NAM 1295 4.55 1.39 NONB NAM NAM 1295 4.55 1.39 NONB H NAM 195 4.32 .69 NONB H CAM 218 4.2 .84 NONB C3 CAM 1640 4.32 2.07 NONB CAM CAM 1640 4.32 2.07 NONB O3 CAM 1472 4.44 1.695 NONB C3 NAM 1472 4.44 1.695 NONB CAM NAM 1472 4.44 1.695 NONB CAM N3 1472 4.44 1.695 NONB NAM LP 98 4.32 .35 NONB CAM LP 109 4.2 .42 TORS H C3 C3 S3 .00567 TORS S3 C3 C3 S3 .00567 TORS S3 C3 C3 C3 .00567 TORS S3 C3 C3 N3 .00567 TORS C3 S3 C3 C3 .00567 TORS C3 S3 C3 H .00567 TORS NI S3 C3 C3 .00567 TORS NI S3 C3 H .00567 TORS LP S3 C3 C3 .00567 TORS LP S3 C3 H .00567 TORS RC RC RC RC 1.0 2 TORS RC RC RC H 1.0 2 TORS H RC RC H 1.0 2 TORS H RC RC O3 1.0 2 TORS H RC RC C3 1.0 2 TORS RC RC RC O3 1.0 2 TORS RC RC RC C3 1.0 2 TORS C3 RC RC O3 1.0 2 TORS O3 NH CH O3 .01 1 0 TORS CH NH O3 FE .01 1 0 TORS NH CH O3 FE .01 1 0 TORS C3 NH CH O3 .01 1 0 TORS O3 NH CH C3 .01 1 0 TORS O3 N3 C3 C3 .00567 TORS H N3 C3 N3 0.00 TORS C3 N3 C3 N3 .006 0 0 0 TORS O3 N3 CO N3 0.00 TORS C3 N3 CO CL 0.00 TORS H N3 CO CL 0.00 TORS H N3 RH N3 0.00 TORS C3 C3 O3 NI .00567 TORS N3 C3 O3 H .00567 TORS O3 C3 N3 C3 .00567 TORS NI N3 C3 N3 .00567 TORS H C3 N3 NI 0.00567 TORS H N3 C3 C3 0.00567 TORS N3 C3 C3 N3 0.0056 TORS H N3 NI N3 0.00 TORS H N3 NI S3 0.00 TORS C3 N3 NI S3 0.00 TORS C3 S3 NI N3 0.00 TORS C3 S3 NI S3 0.00 TORS LP S3 NI S3 0.00 TORS LP S3 NI N3 0.00 TORS C3 N3 C3 C3 0.00567 TORS H C3 N3 C3 0.00567 TORS H C3 C3 H 0.00567 TORS H N3 CO N3 0.00 TORS C3 N3 CO N3 0.00 TORS C3 N3 C3 CO .00567 TORS N3 C3 N3 CO .00567 TORS LP O3 NI O3 0.00 TORS O3 NI O3 H 0.00 TORS O3 C3 C3 N3 .00567 TORS O3 C3 C3 O3 .00567 TORS C3 O3 C3 C3 .00567 TORS C3 O3 C3 O3 .00567 TORS H O3 C3 O3 .00567 TORS H C3 O3 NI .00567 TORS O3 NI O3 C3 .000 TORS N3 NI O3 C3 .000 TORS H C3 O3 C3 .00567 TORS N3 C3 C3 H .00567 TORS O3 C3 C3 H .00567 TORS O3 C3 C3 C3 .00567 TORS O3 N3 C3 C3 .00567 TORS N3 C3 C3 C3 .00567 TORS C3 C3 C3 C3 .00567 TORS H C3 O3 H .00567 TORS H O3 C3 C3 .00567 TORS H C3 N3 LP .00567 TORS H C3 O3 LP .00567 TORS C3 C3 N3 LP .00567 TORS C3 C3 O3 LP .00567 TORS O3 C3 O3 LP .00567 TORS H C3 C3 H .00567 TORS H C3 C3 C3 .00567 TORS N3 C3 C3 H .00567 TORS H C3 N3 H .00567 TORS C3 C3 N3 C3 .00567 TORS H C3 N3 C3 .00567 TORS C3 C3 C3 N3 .00567 TORS H C3 N3 NI .00567 TORS H C3 N3 CO .00567 TORS N3 NI O3 H TORS C3 N3 NI O3 TORS N3 CO O3 H TORS C3 N3 CO O3 TORS N3 NI O3 LP TORS H N3 NI O3 TORS N3 CO O3 LP TORS H N3 CO O3 TORS C3 C3 N3 NI .00567 TORS C3 C3 N3 CO .00567 TORS C3 N3 NI N3 0.00 TORS H N3 C3 C3 .00567 TORS H N3 NI N3 0.0 TORS C3 N3 CO N3 TORS H N3 CO N3 TORS H O3 CO O3 TORS H O3 NI O3 TORS N3 C3 C3 N3 .00567 TORS LP O3 NI O TORS LP O3 CO O TORS C3 C3 C3 NAM .00567 TORS H C3 C3 NAM .00567 TORS C3 C3 NAM CAM .00567 TORS C3 C3 NAM H .00567 TORS H C3 NAM CAM .00567 TORS H C3 NAM H .00567 TORS C3 NAM CAM O3 .00567 TORS C3 NAM CAM C3 .00567 TORS H NAM CAM O3 .00567 TORS H NAM CAM C3 .00567 TORS NAM CAM C3 C3 .00567 TORS NAM CAM C3 H .00567 TORS O3 CAM C3 C3 .00567 TORS O3 CAM C3 H .00567 TORS CAM C3 C3 C3 .00567 TORS CAM C3 C3 H .00567 TORS CAM CAM CAM CAM .00567 TORS H CAM CAM CAM .00567 TORS H CAM CAM H .00567

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