REMARKS Charmm parameter set for nucleic acids v22 b6 REMARKS FILENAME="nuc_residues.par" SET ECHO=FALSE END { \\\\\\\ All-Hydrogen Nucleic Acid Parameter File /////// \\\\\\\\\\\\\\\\\\ Developmental /////////////////////// Alexander D. MacKerell Jr. and Joanna Wiorkiewicz Version 6.0, January 1993 All comments to ADM jr. bitnet:alex,tammy.harvard.edu telephone: 410-706-7442 These files are a beta release; additional parameter development and testing may lead to alteration of the contents.} !----------------------------------------------------------------------------------------------- ! VARIOUS BOND PARAMETERS: Force Constant, Equilibrium Radius !----------------------------------------------------------------------------------------------- BOND CN1 CN3 302.000 {SD= .031} 1.425 !U,T, par_a4 JWK 9/30/91 BOND CN1 CN5 302.000 {SD= .031} 1.360 !G, JWK, adm jr., 7/24/91 BOND CN1 NN2 302.000 {SD= .031} 1.400 !U, JWK, adm jr., 7/24/91 BOND CN1 NN2G 340.000 {SD= .030} 1.410 !G, par_a4 JWK 9/30/91 BOND CN1 NN2U 340.000 {SD= .030} 1.410 !U, par_a4 JWK 9/30/91 BOND CN1 NN3 400.000 {SD= .027} 1.358 !C, par_a6 JWK 9/30/91 BOND CN1 ON1 620.000 {SD= .022} 1.235 !U,A,G par_a4 adm jr., 10/2/91 BOND CN1 ON1C 620.000 {SD= .022} 1.245 !C, adm jr., 10/2/91 BOND CN2 CN3 302.000 {SD= .031} 1.420 !C, JWK, adm jr., 7/24/91 BOND CN2 CN5 302.000 {SD= .031} 1.360 !A, JWK, adm jr., 10/2/91 BOND CN2 NN1 400.000 {SD= .027} 1.365 !C,A,G JWK, adm jr., 10/2/91 BOND CN2 NN2G 400.000 {SD= .027} 1.400 !G JWK, adm jr., 7/24/91 BOND CN2 NN3 400.000 {SD= .027} 1.340 !C par_a6 JWK 9/30/91 BOND CN2 NN3A 320.000 {SD= .030} 1.340 !A par_a8 JWK 9/30/91 BOND CN3 CN3 560.000 {SD= .023} 1.335 ! par_a4 JWK 9/30/91 BOND CN3 CN9 230.000 {SD= .036} 1.480 !T, par_51, adm jr., 7/24/91 BOND CN3 HN3 350.000 {SD= .029} 1.090 !C,U, JWK BOND CN3 NN2 302.000 {SD= .031} 1.365 !C,U, JWK, adm jr., 7/24/91 BOND CN4 HN3 380.000 {SD= .028} 1.090 !G,A, JWK par_a7 9/30/91 BOND CN4 NN2 300.000 {SD= .031} 1.365 !G,A, JWK, adm jr., 7/24/91 BOND CN4 NN3A 310.000 {SD= .031} 1.310 !A, JWK, par_a7 9/30/91 BOND CN4 NN4 400.000 {SD= .027} 1.308 !G,A, JWK par_a8 9/30/91 BOND CN5 CN5 320.000 {SD= .030} 1.370 !G,A, JWK par_a8 9/30/91 BOND CN5 NN2 302.000 {SD= .031} 1.408 !G,A, JWK, adm jr., 7/24/91 BOND CN5 NN3A 350.000 {SD= .029} 1.336 !A, JWK par_a8 9/30/91 BOND CN5 NN4 350.000 {SD= .029} 1.360 !G,A, JWK, par_a8 9/30/91 BOND CN6 CN6 222.500 {SD= .036} 1.516 !RIBOSE, ADM Jr. BOND CN6 CN6B 222.500 {SD= .036} 1.527 !RIBOSE, ADM Jr. BOND CN6 CN6C 222.500 {SD= .036} 1.537 !RIBOSE, ADM Jr. BOND CN6B CN6C 222.500 {SD= .036} 1.527 !RIBOSE, ADM Jr. BOND CN6 CN7 222.500 {SD= .036} 1.516 !RIBOSE, ADM Jr. BOND CN6 CN8 222.500 {SD= .036} 1.516 !RIBOSE, ADM Jr. BOND CN6 CN9 222.500 {SD= .036} 1.516 !RIBOSE, ADM Jr. BOND CN6 HN6 309.000 {SD= .031} 1.111 !RIBOSE, ADM Jr. BOND CN6B HN6 309.000 {SD= .031} 1.111 !RIBOSE, ADM Jr. BOND CN6C HN6 309.000 {SD= .031} 1.111 !RIBOSE, ADM Jr. BOND CN6B NN2 300.000 {SD= .031} 1.480 !RIBOSE, ADM Jr. BOND CN6B NN1 300.000 {SD= .031} 1.480 !RIBOSE, ADM Jr. BOND CN6 ON2 340.000 {SD= .030} 1.430 !from CN7 ON2, ADM Jr. BOND CN6 ON5 428.000 {SD= .026} 1.420 !RIBOSE, MeOH BOND CN6 ON6 296.700 {SD= .032} 1.445 !RIBOSE, ADM Jr. BOND CN6B ON6 296.700 {SD= .032} 1.410 !RIBOSE, ADM Jr. BOND CN7 CN7 222.500 {SD= .036} 1.500 !Alkanes, sacred BOND CN7 CN8 222.500 {SD= .036} 1.538 !Alkanes, free BOND CN7 CN9 222.500 {SD= .036} 1.538 !Alkanes, sacred BOND CN7 HN7 309.000 {SD= .031} 1.111 !Alkanes, sacred BOND CN8 CN9 222.500 {SD= .036} 1.528 !Alkanes, sacred BOND CN8 HN7 309.000 {SD= .031} 1.111 !Alkanes, sacred BOND CN8 NN2 400.000 {SD= .027} 1.460 !9-E-GUA, ADM JR. BOND CN8 ON2 340.000 {SD= .030} 1.430 !DMP, ADM Jr. BOND CN8 ON5 428.000 {SD= .026} 1.420 !RIBOSE, MeOH BOND CN9 HN7 322.000 {SD= .030} 1.111 !Alkanes, sacred BOND CN9 NN2 400.000 {SD= .027} 1.460 !FOR 9-M-ADE(THY), ADM JR. BOND CN9 ON2 340.000 {SD= .030} 1.430 !DMP, ADM Jr. BOND HN1 NN1 488.000 {SD= .025} 1.000 !A,C,G, JWK, adm jr., 7/24/91 BOND HN2 NN2 474.000 {SD= .025} 1.010 !C,U, JWK BOND HN2 NN2G 471.000 {SD= .025} 1.010 !G, JWK, par_a12 9/30/91 BOND HN2 NN2U 474.000 {SD= .025} 1.010 !U, JWK, adm jr., 7/24/91 BOND HN4 ON4 545.000 {SD= .023} .960 !MP_1, ADM Jr. BOND HN5 ON5 545.000 {SD= .023} .960 !RIBOSE, MeOH BOND ON2 P 270.000 {SD= .033} 1.600 !DMP, ADM Jr. BOND ON3 P 580.000 {SD= .023} 1.480 !DMP, ADM Jr. BOND ON4 P 237.000 {SD= .035} 1.580 !MP_1, ADM Jr. BOND NN5 HN1 460.000 {SD= .025} 1.010 !sugar model, adm jr. BOND NN5 CN6B 240.000 {SD= .035} 1.470 !sugar model, adm jr. !------------------------------------------------------------------------------------------------------ ! VARIOUS ANGLE PARAMETERS: Force Constant, Equilibrium Angle, Urie-Bradley Force Const., ! U.-B. equilibrium (if any) !------------------------------------------------------------------------------------------------------ ANGLE CN3 CN1 NN2U 67.00 {SD= .066} 113.4000 !U,T, JWK, adm jr., 7/24/91 ANGLE CN3 CN1 ON1 100.00 {SD= .054} 124.7000 !U,T, par_a3 JWK 9/30/91 ANGLE CN5 CN1 NN2G 67.00 {SD= .066} 109.4000 !G, JWK, adm jr., 7/24/91 ANGLE CN5 CN1 ON1 100.00 {SD= .054} 125.6000 !G, par_a3 adm jr., 10/2/91 ANGLE NN2 CN1 NN2U 67.00 {SD= .066} 114.6000 !U,T, JWK, adm jr., 7/24/91 ANGLE NN2 CN1 NN3 70.00 {SD= .065} 116.4000 !C, JWK, adm jr., 7/24/91 ANGLE NN2 CN1 ON1 100.00 {SD= .054} 123.5000 !C,U,G par_a3 JWK 9/30/91 ANGLE NN2 CN1 ON1C 100.00 {SD= .054} 121.5000 !C, adm jr., 10/2/91 ANGLE NN2G CN1 ON1 100.00 {SD= .054} 125.0000 !G par_a4 adm jr., 10/2/91 ANGLE NN2U CN1 ON1 100.00 {SD= .054} 121.9000 !U, par_a3 JWK 9/30/91 ANGLE NN3 CN1 ON1C 100.00 {SD= .054} 122.1000 !C, par_a3 JWK 9/30/91 ANGLE CN3 CN2 NN1 70.00 {SD= .065} 117.9000 !C, JWK, adm jr., 7/24/91 ANGLE CN3 CN2 NN3 70.00 {SD= .065} 119.8000 !C, JWK, adm jr., 7/24/91 !CN5 CN2 NN1 70.0 119.9 !A, JWK, adm jr., 10/2/91 ANGLE CN5 CN2 NN1 70.00 {SD= .065} 119.1000 !A, adm jr., 6/7/92 ANGLE CN5 CN2 NN3A 80.00 {SD= .061} 112.6000 !A, JWK par_a9 9/30/91 ANGLE NN1 CN2 NN2G 70.00 {SD= .065} 114.8000 UB 20.000 2.300 !G, JWK, adm jr., 7/24/91 ANGLE NN1 CN2 NN3 70.00 {SD= .065} 122.3000 !C JWK, adm jr., 7/24/91 !NN1 CN2 NN3A 70.0 122.3 !A JWK, adm jr., 10/2/91 ANGLE NN1 CN2 NN3A 70.00 {SD= .065} 128.3000 !A adm jr., 6/7/92 ANGLE NN2G CN2 NN3A 70.00 {SD= .065} 122.9000 !G, JWK par_49, par_a11 9/30/91 ANGLE CN1 CN3 CN3 125.00 {SD= .049} 118.0000 !U,T, JWK, adm jr., 7/24/91 ANGLE CN1 CN3 CN9 70.00 {SD= .065} 118.3000 !T, JWK, adm jr., 7/24/91 ANGLE CN1 CN3 HN3 30.00 {SD= .099} 120.0000 !C,U, JWK, adm jr., 7/24/91 ANGLE CN2 CN3 CN3 125.00 {SD= .049} 119.3000 !C, JWK, adm jr., 7/24/91 ANGLE CN2 CN3 HN3 30.00 {SD= .099} 118.7000 !C, JWK, adm jr., 7/24/91 ANGLE CN3 CN3 CN9 70.00 {SD= .065} 123.7000 !T, JWK, adm jr., 7/24/91 ANGLE CN3 CN3 HN3 30.00 {SD= .099} 122.0000 !C,U, JWK, adm jr., 7/24/91 ANGLE CN3 CN3 NN2 125.00 {SD= .049} 124.2000 !C,U, JWK, adm jr., 7/24/91 ANGLE HN3 CN3 NN2 30.00 {SD= .099} 113.8000 !C,U, JWK, adm jr., 7/24/91 ANGLE HN3 CN4 NN2 40.00 {SD= .086} 119.0000 !G,A, JWK, par_a9 9/30/91 ANGLE HN3 CN4 NN3A 35.00 {SD= .092} 114.7500 !A, JWK, par_a9 9/30/91 ANGLE HN3 CN4 NN4 40.00 {SD= .086} 126.7000 !G,A, JWK, par_a9 9/30/91 ANGLE NN2 CN4 NN4 100.00 {SD= .054} 114.3000 !G,A, JWK, par_a9 9/30/91 ANGLE NN3A CN4 NN3A 80.00 {SD= .061} 130.5000 !A, JWK, par_a9 9/30/91 ANGLE CN1 CN5 CN5 125.00 {SD= .049} 119.5000 !G, JWK, adm jr., 7/24/91 ANGLE CN1 CN5 NN4 125.00 {SD= .049} 128.8000 !G, JWK, adm jr., 7/24/91 ANGLE CN2 CN5 CN5 100.00 {SD= .054} 119.7000 !A, JWK, par_a7 9/30/91 ANGLE CN2 CN5 NN4 120.00 {SD= .050} 128.6000 !A, JWK, par_a9 9/30/91 ANGLE CN5 CN5 NN2 100.00 {SD= .054} 105.1000 !G,A, JWK, par_a9 9/30/91 ANGLE CN5 CN5 NN3A 100.00 {SD= .054} 127.5000 !A, JWK, par_a7 9/30/91 ANGLE CN5 CN5 NN4 100.00 {SD= .054} 111.7000 !G,A, JWK, par_a7 9/30/91 ANGLE NN2 CN5 NN3A 140.00 {SD= .046} 127.4000 !A, JWK, par_a9 9/30/91 ANGLE CN6 CN6 CN6 53.35 {SD= .074} 111.0000 UB 8.000 2.561 ! Alkanes ANGLE CN6 CN6 CN6B 53.35 {SD= .074} 105.5000 UB 8.000 2.561 ! Alkanes(new eq geom) ANGLE CN6 CN6 CN6C 53.35 {SD= .074} 108.0000 UB 8.000 2.561 ! Alkanes(new eq geom) ANGLE CN6 CN6C CN6B 53.35 {SD= .074} 105.5000 UB 8.000 2.561 ! Alkanes(new eq geom) ANGLE CN6 CN6 CN8 53.35 {SD= .074} 108.5000 UB 8.000 2.561 ! Alkanes ANGLE CN6 CN6 CN9 53.35 {SD= .074} 108.5000 UB 8.000 2.561 ! Alkanes ANGLE CN6 CN6B NN2 70.00 {SD= .065} 113.7000 !RIBOSE, ADM Jr. ANGLE CN6C CN6B NN2 70.00 {SD= .065} 113.7000 !RIBOSE, ADM Jr. ANGLE CN6 CN6B NN1 70.00 {SD= .065} 113.7000 !RIBOSE, ADM Jr. ANGLE CN6 CN6 ON2 75.70 {SD= .063} 110.1000 !RIBOSE, ADM Jr., MeOH ANGLE CN6C CN6 ON2 75.70 {SD= .063} 110.1000 !RIBOSE, ADM Jr., MeOH ANGLE CN6 CN6 ON5 75.70 {SD= .063} 110.1000 !RIBOSE, ADM Jr., MeOH ANGLE CN6B CN6 ON5 75.70 {SD= .063} 110.1000 !RIBOSE, ADM Jr., MeOH ANGLE CN6C CN6 ON5 75.70 {SD= .063} 110.1000 !RIBOSE, ADM Jr., MeOH ANGLE CN6 CN6 ON6 110.00 {SD= .052} 105.0000 !RIBOSE, ADM Jr. ANGLE CN6 CN6B ON6 110.00 {SD= .052} 105.0000 !RIBOSE, ADM Jr. ANGLE CN6C CN6B ON6 110.00 {SD= .052} 105.0000 !RIBOSE, ADM Jr. ANGLE CN7 CN6 ON6 110.00 {SD= .052} 109.0000 !RIBOSE, ADM Jr. ANGLE CN8 CN6 ON6 110.00 {SD= .052} 109.0000 !RIBOSE, ADM Jr. ANGLE CN9 CN6 ON6 110.00 {SD= .052} 109.0000 !RIBOSE, ADM Jr. ANGLE HN6 CN6 CN6 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE HN6 CN6B CN6 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE HN6 CN6B CN6C 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, free ANGLE HN6 CN6C CN6 33.40 {SD= .094} 110.1000 UB 22.530 2.179 ! Alkanes, free ANGLE HN6 CN6C CN6B 33.40 {SD= .094} 110.1000 UB 22.530 2.179 ! Alkanes, free ANGLE HN6 CN6 CN6B 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE HN6 CN6 CN6C 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, free ANGLE HN6 CN6 CN7 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE HN6 CN6 CN8 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, free ANGLE HN6 CN6 CN9 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE HN6 CN6C HN6 35.50 {SD= .091} 109.0000 UB 5.400 1.802 ! Alkanes, free ANGLE HN6 CN6B NN2 43.00 {SD= .083} 111.0000 !RIBOSE, ADM Jr. ANGLE HN6 CN6 ON2 60.00 {SD= .070} 109.5000 !from HN7 CN7 ON2, ADM JR. ANGLE HN6 CN6 ON5 45.90 {SD= .080} 108.8900 !RIBOSE, ADM Jr., MeOH ANGLE HN6 CN6 ON6 45.20 {SD= .081} 107.2400 !RIBOSE, ADM Jr. ANGLE HN6 CN6B ON6 45.20 {SD= .081} 107.2400 !RIBOSE, ADM Jr. ANGLE ON5 CN6 ON6 92.60 {SD= .057} 111.5500 !RIBOSE, ADM Jr., ribose (with O1') ANGLE ON6 CN6B NN2 70.00 {SD= .065} 108.0000 !RIBOSE, ADM Jr. ANGLE ON6 CN6B NN5 70.00 {SD= .065} 108.0000 !GLYCOSIDAC, Arnott + Huckins ANGLE CN6 CN6B NN5 70.00 {SD= .065} 113.7000 !GLYCOSIDAC, Arnott + Huckins ANGLE CN6C CN6B NN5 70.00 {SD= .065} 113.7000 !GLYCOSIDAC, Arnott + Huckins ANGLE NN5 CN6B HN6 38.00 {SD= .088} 111.0000 UB 50.000 2.140 ! sugar model, adm jr. ANGLE CN6 CN7 HN7 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE CN6 CN7 ON2 75.70 {SD= .063} 110.1000 !RIBOSE, ADM Jr., MeOH ANGLE CN6 CN7 ON5 75.70 {SD= .063} 110.1000 !RIBOSE, ADM Jr., MeOH ANGLE CN7 CN7 HN7 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE CN8 CN7 HN7 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, free ANGLE HN7 CN7 ON5 45.90 {SD= .080} 108.8900 !RIBOSE, ADM Jr., MeOH ANGLE CN6 CN8 HN7 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, free ANGLE CN6 CN8 ON2 75.70 {SD= .063} 110.1000 !RIBOSE, ADM Jr., MeOH ANGLE CN6 CN8 ON5 75.70 {SD= .063} 110.1000 !RIBOSE, ADM Jr., MeOH ANGLE CN7 CN8 HN7 34.50 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, free ANGLE CN8 CN8 HN7 26.50 {SD= .106} 110.1000 UB 22.530 2.179 ! Alkanes, free ANGLE CN9 CN8 HN7 34.60 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE CN9 CN8 NN2 70.00 {SD= .065} 113.7000 !from CN6 CN6B NN2, adm jr. ANGLE HN7 CN8 HN7 35.50 {SD= .091} 109.0000 UB 5.400 1.802 ! Alkanes, sacred ANGLE HN7 CN8 NN2 33.43 {SD= .094} 110.1000 !FOR 9-M-ADE(THY), ADM ANGLE HN7 CN8 ON2 60.00 {SD= .070} 109.5000 !DMP, ADM Jr. ANGLE HN7 CN8 ON5 45.90 {SD= .080} 108.8900 !RIBOSE, ADM Jr., MeOH ANGLE CN3 CN9 HN7 33.43 {SD= .094} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE CN6 CN9 HN7 33.43 {SD= .094} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE CN7 CN9 HN7 33.43 {SD= .094} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE CN8 CN9 HN7 34.60 {SD= .093} 110.1000 UB 22.530 2.179 ! Alkanes, sacred ANGLE HN7 CN9 HN7 35.50 {SD= .091} 108.4000 UB 5.400 1.802 ! Alkanes, sacred ANGLE HN7 CN9 NN2 33.43 {SD= .094} 110.1000 !FOR 9-M-ADE(THY), ADM ANGLE HN7 CN9 ON2 60.00 {SD= .070} 109.5000 !DMP, ADM Jr. ANGLE CN2 NN1 HN1 40.00 {SD= .086} 120.0000 ! par_a6 JWK 9/30/91 ANGLE HN1 NN1 HN1 32.00 {SD= .096} 120.0000 ! par_a5 JWK 9/30/91 ANGLE CN1 NN2 CN3 125.00 {SD= .049} 120.6000 !C,U, JWK ANGLE CN1 NN2 CN6B 70.00 {SD= .065} 117.7000 !from CN1 NN2 CN7, adm jr., 7/24/91 ANGLE CN1 NN2 CN9 70.00 {SD= .065} 117.7000 !1-M-T XTAL, adm jr., 7/24/91 ANGLE CN1 NN2 HN2 40.50 {SD= .086} 122.0000 !C,U JWK, adm jr., 7/24/91 ANGLE CN3 NN2 CN6B 70.00 {SD= .065} 121.7000 !from CN3 NN2 CN7, adm jr., 7/24/91 ANGLE CN3 NN2 CN9 70.00 {SD= .065} 121.7000 !1-M-T XTAL, adm jr., 7/24/91 ANGLE CN3 NN2 HN2 32.00 {SD= .096} 117.4000 !C,U, JWK, adm jr., 7/24/91 ANGLE CN4 NN2 CN5 110.00 {SD= .052} 105.6000 !G,A, JWK, par_a9 9/30/91 ANGLE CN4 NN2 CN6B 70.00 {SD= .065} 128.4000 !from CN4 NN2 CN7, adm jr., 7/24/91 ANGLE CN4 NN2 CN8 70.00 {SD= .065} 128.4000 !9-E-GUA, adm jr., 7/24/91 ANGLE CN4 NN2 CN9 70.00 {SD= .065} 128.4000 !9-M-ADE, adm jr., 7/24/91 ANGLE CN4 NN2 HN2 30.00 {SD= .099} 125.0000 !G,A, JWK, par_a9 9/30/91 ANGLE CN5 NN2 CN6B 70.00 {SD= .065} 126.0000 !from CN5 NN2 CN7, adm jr., 7/24/91 ANGLE CN5 NN2 CN8 70.00 {SD= .065} 126.0000 !9-E-GUA, adm jr., 7/24/91 ANGLE CN5 NN2 CN9 70.00 {SD= .065} 126.0000 !9-M-ADE, adm jr., 7/24/91 ANGLE CN5 NN2 HN2 30.00 {SD= .099} 129.4000 !G,A, JWK, par_a9 9/30/91 ANGLE CN1 NN2G CN2 125.00 {SD= .049} 128.7000 !G, JWK, adm jr., 7/24/91 ANGLE CN1 NN2G HN2 40.50 {SD= .086} 114.3000 !G, adm jr., 7/24/91 ANGLE CN2 NN2G HN2 40.50 {SD= .086} 117.0000 !G par_49, adm jr., 7/24/91 ANGLE CN1 NN2U CN1 90.00 {SD= .057} 129.2000 !U,T, par_a4 JWK 9/30/91 ANGLE CN1 NN2U HN2 40.50 {SD= .086} 115.4000 !T,U, JWK, adm jr., 7/24/91 ANGLE CN1 NN3 CN2 70.00 {SD= .065} 119.7000 !C, JWK, adm jr., 7/24/91 ANGLE CN2 NN3A CN5 90.00 {SD= .057} 112.0000 !G, JWK, par_a11 9/30/91 ANGLE CN2 NN3A CN4 90.00 {SD= .057} 119.9000 !A, JWK, par_a9 9/30/91 ANGLE CN4 NN3A CN5 90.00 {SD= .057} 110.3000 !A, JWK, par_a9 9/30/91 ANGLE CN4 NN4 CN5 110.00 {SD= .052} 103.3000 !G,A, JWK, par_a9 9/30/91 ANGLE CN6B NN5 HN1 50.00 {SD= .077} 111.5000 ! sugar model, adm jr. ANGLE HN1 NN5 HN1 39.00 {SD= .087} 106.0000 ! sugar model, adm jr. ANGLE CN6 ON2 P 20.00 {SD= .122} 120.0000 UB 35.000 2.330 !DMP, ADM JR. ANGLE CN8 ON2 P 20.00 {SD= .122} 120.0000 UB 35.000 2.330 !DMP, ADM Jr. ANGLE CN9 ON2 P 20.00 {SD= .122} 120.0000 UB 35.000 2.330 !DMP, ADM Jr. ANGLE HN4 ON4 P 30.00 {SD= .099} 115.0000 UB 40.000 2.350 !MP_1, ADM Jr. ANGLE HN5 ON5 CN6 57.50 {SD= .072} 106.0000 !RIBOSE, ADM Jr., MeOH ANGLE HN5 ON5 CN7 57.50 {SD= .072} 106.0000 !RIBOSE, ADM Jr., MeOH ANGLE HN5 ON5 CN8 57.50 {SD= .072} 106.0000 !RIBOSE, ADM Jr., MeOH ANGLE HN5 ON5 CN9 57.50 {SD= .072} 106.0000 !RIBOSE, ADM Jr., MeOH ANGLE CN6 ON6 CN6 110.00 {SD= .052} 107.5000 !RIBOSE, ADM Jr. ANGLE CN6 ON6 CN6B 110.00 {SD= .052} 107.5000 !RIBOSE, ADM Jr. ANGLE ON2 P ON2 80.00 {SD= .061} 104.3000 !DMP, ADM Jr. ANGLE ON2 P ON3 98.90 {SD= .055} 111.6000 !DMP, ADM Jr. ANGLE ON2 P ON4 48.10 {SD= .078} 108.0000 !MP_1, ADM Jr. ANGLE ON3 P ON3 120.00 {SD= .050} 120.0000 !DMP, ADM Jr. ANGLE ON3 P ON4 98.90 {SD= .055} 108.2300 !MP_1, ADM Jr. ANGLE ON4 P ON4 98.90 {SD= .055} 104.0000 !MP_0, ADM Jr. !------------------------------------------------------------------------------------------------------ ! VARIOUS DIHEDRAL PARAMETERS: Energy Constant, Periodicity, Phase Shift ! (energy minima correspond to dihedral angles k*delta, 0