; POPC - OPLS-UA - 15.3.2009 ; Copyright (c) 2009 J.P. Ulmschneider & M.B. Ulmschneider, www.biowerkzeug.com ; Please cite: J.P. Ulmschneider & M.B. Ulmschneider, United Atom Lipid Parameters for Combination with the Optimized Potentials for Liquid Simulations All-Atom Force Field, JCTC 2009, 5(7), 1803–1813 ; http://pubs.acs.org/doi/abs/10.1021/ct900086b [ moleculetype ] ; Name nrexcl POPC 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass ; Berger OPLS/Essex 1 opls_4031 1 POPC C1 0 0.400 15.0350 ; 0.400 0.250 2 opls_4031 1 POPC C2 0 0.400 15.0350 ; 0.400 0.250 3 opls_4031 1 POPC C3 0 0.400 15.0350 ; 0.400 0.250 4 opls_4030 1 POPC N4 0 -0.500 14.0067 ; -0.500 0.000 5 opls_4032 1 POPC C5 0 0.300 14.0270 ; 0.300 0.250 6 opls_4004 1 POPC C6 1 0.250 14.0270 ; 0.400 0.200 7 opls_4002 1 POPC O7 1 -0.750 15.9994 ; -0.800 -0.430 8 opls_4000 1 POPC P8 1 1.600 30.9738 ; 1.700 0.780 9 opls_4001 1 POPC O9 1 -0.800 15.9994 ; -0.800 -0.660 10 opls_4001 1 POPC O10 1 -0.800 15.9994 ; -0.800 -0.660 11 opls_4002 1 POPC O11 1 -0.750 15.9994 ; -0.700 -0.430 12 opls_4004 1 POPC C12 1 0.250 14.0270 ; 0.400 0.200 13 opls_4012 1 POPC C13 2 0.250 13.0190 ; 0.300 0.250 14 opls_4015 1 POPC O14 2 -0.500 15.9994 ; -0.700 -0.400 15 opls_4010 1 POPC C15 2 0.800 12.0110 ; 0.700 0.550 16 opls_4011 1 POPC O16 2 -0.600 15.9994 ; -0.700 -0.450 17 opls_4018 1 POPC C17 2 0.050 14.0270 ; 0.000 0.050 18 opls_4111 1 POPC C18 4 0.000 14.0270 ; 0.000 0.000 19 opls_4111 1 POPC C19 5 0.000 14.0270 ; 0.000 0.000 20 opls_4111 1 POPC C20 6 0.000 14.0270 ; 0.000 0.000 21 opls_4111 1 POPC C21 7 0.000 14.0270 ; 0.000 0.000 22 opls_4111 1 POPC C22 8 0.000 14.0270 ; 0.000 0.000 23 opls_4111 1 POPC C23 9 0.000 14.0270 ; 0.000 0.000 24 opls_4121 1 POPC C24 10 0.000 13.0190 ; 0.000 0.000 // ALKENE CH 25 opls_4121 1 POPC C25 11 0.000 13.0190 ; 0.000 0.000 // ALKENE CH 26 opls_4111 1 POPC C26 12 0.000 14.0270 ; 0.000 0.000 27 opls_4111 1 POPC C27 13 0.000 14.0270 ; 0.000 0.000 28 opls_4111 1 POPC C28 14 0.000 14.0270 ; 0.000 0.000 29 opls_4111 1 POPC C29 15 0.000 14.0270 ; 0.000 0.000 30 opls_4111 1 POPC C30 16 0.000 14.0270 ; 0.000 0.000 31 opls_4111 1 POPC C31 17 0.000 14.0270 ; 0.000 0.000 32 opls_4111 1 POPC C32 18 0.000 14.0270 ; 0.000 0.000 33 opls_4110 1 POPC C33 19 0.000 15.0350 ; 0.000 0.000 34 opls_4013 1 POPC C34 20 0.250 14.0270 ; 0.500 0.250 35 opls_4015 1 POPC O35 20 -0.500 15.9994 ; -0.700 -0.400 36 opls_4010 1 POPC C36 20 0.800 12.0110 ; 0.800 0.550 37 opls_4011 1 POPC O37 20 -0.600 15.9994 ; -0.600 -0.450 38 opls_4018 1 POPC C38 20 0.050 14.0270 ; 0.000 0.050 39 opls_4111 1 POPC C39 21 0.000 14.0270 ; 0.000 0.000 40 opls_4111 1 POPC C40 22 0.000 14.0270 ; 0.000 0.000 41 opls_4111 1 POPC C41 23 0.000 14.0270 ; 0.000 0.000 42 opls_4111 1 POPC C42 24 0.000 14.0270 ; 0.000 0.000 43 opls_4111 1 POPC C43 25 0.000 14.0270 ; 0.000 0.000 44 opls_4111 1 POPC C44 26 0.000 14.0270 ; 0.000 0.000 45 opls_4111 1 POPC C45 27 0.000 14.0270 ; 0.000 0.000 46 opls_4111 1 POPC C46 28 0.000 14.0270 ; 0.000 0.000 47 opls_4111 1 POPC C47 29 0.000 14.0270 ; 0.000 0.000 48 opls_4111 1 POPC C48 30 0.000 14.0270 ; 0.000 0.000 49 opls_4111 1 POPC C49 31 0.000 14.0270 ; 0.000 0.000 50 opls_4111 1 POPC C50 32 0.000 14.0270 ; 0.000 0.000 51 opls_4111 1 POPC C51 33 0.000 14.0270 ; 0.000 0.000 52 opls_4110 1 POPC C52 34 0.000 15.0350 ; 0.000 0.000 [ bonds ] ; ai aj funct r k ; Type r k 1 4 1 0.1471 307105.6 ; N3-C3 1.471 367.0 2 4 1 0.1471 307105.6 ; N3-C3 1.471 367.0 3 4 1 0.1471 307105.6 ; N3-C3 1.471 367.0 4 5 1 0.1471 307105.6 ; N3-C2 1.471 367.0 5 6 1 0.1526 217568.0 ; C2-C2 1.526 260.0 6 7 1 0.1425 267776.0 ; C2-OS 1.425 320.0 7 8 1 0.1610 192464.0 ; OS-P 1.610 230.0 8 9 1 0.1480 439320.0 ; O2-P 1.480 525.0 8 10 1 0.1480 439320.0 ; O2-P 1.480 525.0 8 11 1 0.1610 192464.0 ; OS-P 1.610 230.0 11 12 1 0.1425 267776.0 ; C2-OS 1.425 320.0 12 13 1 0.1526 217568.0 ; C2-CH 1.526 260.0 13 14 1 0.1425 267776.0 ; OS-CH 1.425 320.0 13 34 1 0.1526 217568.0 ; C2-CH 1.526 260.0 14 15 1 0.1327 179075.2 ; C -OS 1.327 214.0 15 16 1 0.1229 476976.0 ; O =C 1.229 570.0 15 17 1 0.1522 265265.6 ; C -C2 1.522 317.0 17 18 1 0.1526 217568.0 ; C2-C2 1.526 260.0 18 19 1 0.1526 217568.0 ; C2-C2 1.526 260.0 19 20 1 0.1526 217568.0 ; C2-C2 1.526 260.0 20 21 1 0.1526 217568.0 ; C2-C2 1.526 260.0 21 22 1 0.1526 217568.0 ; C2-C2 1.526 260.0 22 23 1 0.1526 217568.0 ; C2-C2 1.526 260.0 23 24 1 0.1526 217568.0 ; C2-C2 1.526 260.0 24 25 1 0.1340 443800.8 ; C1-C1 1.340 530.0 // ALKENE -CH=CH- 25 26 1 0.1526 217568.0 ; C2-C2 1.526 260.0 26 27 1 0.1526 217568.0 ; C2-C2 1.526 260.0 27 28 1 0.1526 217568.0 ; C2-C2 1.526 260.0 28 29 1 0.1526 217568.0 ; C2-C2 1.526 260.0 29 30 1 0.1526 217568.0 ; C2-C2 1.526 260.0 30 31 1 0.1526 217568.0 ; C2-C2 1.526 260.0 31 32 1 0.1526 217568.0 ; C2-C2 1.526 260.0 32 33 1 0.1526 217568.0 ; C2-C3 1.526 260.0 34 35 1 0.1425 267776.0 ; C2-OS 1.425 320.0 35 36 1 0.1327 179075.2 ; C -OS 1.327 214.0 36 37 1 0.1229 476976.0 ; O =C 1.229 570.0 36 38 1 0.1522 265265.6 ; C -C2 1.522 317.0 38 39 1 0.1526 217568.0 ; C2-C2 1.526 260.0 39 40 1 0.1526 217568.0 ; C2-C2 1.526 260.0 40 41 1 0.1526 217568.0 ; C2-C2 1.526 260.0 41 42 1 0.1526 217568.0 ; C2-C2 1.526 260.0 42 43 1 0.1526 217568.0 ; C2-C2 1.526 260.0 43 44 1 0.1526 217568.0 ; C2-C2 1.526 260.0 44 45 1 0.1526 217568.0 ; C2-C2 1.526 260.0 45 46 1 0.1526 217568.0 ; C2-C2 1.526 260.0 46 47 1 0.1526 217568.0 ; C2-C2 1.526 260.0 47 48 1 0.1526 217568.0 ; C2-C2 1.526 260.0 48 49 1 0.1526 217568.0 ; C2-C2 1.526 260.0 49 50 1 0.1526 217568.0 ; C2-C2 1.526 260.0 50 51 1 0.1526 217568.0 ; C2-C2 1.526 260.0 51 52 1 0.1526 217568.0 ; C2-C3 1.526 260.0 [ pairs ] ; ai aj funct 1 6 1 2 6 1 3 6 1 4 7 1 5 8 1 6 9 1 6 10 1 6 11 1 7 12 1 8 13 1 9 12 1 10 12 1 11 14 1 11 34 1 12 35 1 12 15 1 13 36 1 13 16 1 13 17 1 14 35 1 14 18 1 15 19 1 16 18 1 17 20 1 18 21 1 19 22 1 20 23 1 21 24 1 22 25 1 23 26 1 24 27 1 25 28 1 26 29 1 27 30 1 28 31 1 29 32 1 30 33 1 34 37 1 34 38 1 34 15 1 35 39 1 36 40 1 37 39 1 38 41 1 39 42 1 40 43 1 41 44 1 42 45 1 43 46 1 44 47 1 45 48 1 46 49 1 47 50 1 48 51 1 49 52 1 [ angles ] ; ai aj ak funct alpha k ; Type alpha k 1 4 2 1 107.200 433.46240 ; C3-N3-C3 107.20 51.8 2 4 3 1 107.200 433.46240 ; C3-N3-C3 107.20 51.8 3 4 1 1 107.200 433.46240 ; C3-N3-C3 107.20 51.8 1 4 5 1 107.200 433.46240 ; C3-N3-C2 107.20 51.8 2 4 5 1 107.200 433.46240 ; C3-N3-C2 107.20 51.8 3 4 5 1 107.200 433.46240 ; C3-N3-C2 107.20 51.8 4 5 6 1 111.200 669.44000 ; C2-C2-N3 111.20 80.0 5 6 7 1 109.500 669.44000 ; C2-C2-OS 109.50 80.0 6 7 8 1 120.500 836.80000 ; C2-OS- P 120.50 100.0 7 8 9 1 108.230 836.80000 ; OS- P-O2 108.23 100.0 7 8 10 1 108.230 836.80000 ; OS- P-O2 108.23 100.0 7 8 11 1 102.600 376.56000 ; OS- P-OS 102.60 45.0 8 11 12 1 120.500 836.80000 ; C2-OS-P 120.50 100.0 9 8 10 1 119.900 1171.52000 ; O2-P -O2 119.90 140.0 9 8 11 1 102.600 376.56000 ; OS-P -OS 102.60 45.0 10 8 11 1 108.230 836.80000 ; OS-P -O2 108.23 100.0 11 12 13 1 109.500 669.44000 ; CH-C2-OS 109.50 80.0 12 13 14 1 109.500 669.44000 ; C2-CH-OS 109.50 80.0 12 13 34 1 112.400 527.18400 ; C2-CH-C2 112.40 63.0 13 14 15 1 116.900 694.54400 ; C -OS-CH 116.90 83.0 13 34 35 1 109.500 669.44000 ; CH-C2-OS 109.50 80.0 14 13 34 1 109.500 669.44000 ; C2-CH-OS 109.50 80.0 14 15 16 1 123.400 694.54400 ; OS-C =O 123.40 83.0 14 15 17 1 111.400 677.80800 ; C2-C -OS 111.40 81.0 15 17 18 1 112.400 527.18400 ; C -C2-C2 112.40 63.0 16 15 17 1 120.400 669.44000 ; C2-C =O 120.40 80.0 17 18 19 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 18 19 20 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 19 20 21 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 20 21 22 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 21 22 23 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 22 23 24 1 111.100 527.53680 ; C2-C2-C1 118.00 70.0 // ALKENE CH2-CH2-CH 23 24 25 1 118.000 586.15200 ; C2-C1-C1 111.10 63.0 // ALKENE CH2-CH=CH 24 25 26 1 118.000 586.15200 ; C1-C1-C2 111.10 63.0 // ALKENE CH2-CH=CH 25 26 27 1 111.100 527.53680 ; C1-C2-C2 118.00 70.0 // ALKENE CH2-CH2-CH 26 27 28 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 27 28 29 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 28 29 30 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 29 30 31 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 30 31 32 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 31 32 33 1 112.400 527.18400 ; C2-C2-C3 112.40 63.0 34 35 36 1 116.900 694.54400 ; C -OS-C2 116.90 83.0 35 36 37 1 123.400 694.54400 ; OS-C =O 123.40 83.0 35 36 38 1 111.400 677.80800 ; C2-C -OS 111.40 81.0 36 38 39 1 112.400 527.18400 ; C -C2-C2 112.40 63.0 37 36 38 1 120.400 669.44000 ; C2-C =O 120.40 80.0 38 39 40 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 39 40 41 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 40 41 42 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 41 42 43 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 42 43 44 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 43 44 45 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 44 45 46 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 45 46 47 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 46 47 48 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 47 48 49 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 48 49 50 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 49 50 51 1 112.400 527.18400 ; C2-C2-C2 112.40 63.0 50 51 52 1 112.400 527.18400 ; C2-C2-C3 112.40 63.0 [ dihedrals ] ; ai aj ak al funct ; Amber type OPLS type Type V1 V2 V3 Comments 1 4 5 6 3 -0.50208 -1.50624 0.00000 2.00832 0.000 0.000 ; C3-N3-C2-C2 4031-4030-4032-4004 5000 0.000 0.000 -0.240 2 4 5 6 3 -0.50208 -1.50624 0.00000 2.00832 0.000 0.000 ; C3-N3-C2-C2 4031-4030-4032-4004 5000 0.000 0.000 -0.240 3 4 5 6 3 -0.50208 -1.50624 0.00000 2.00832 0.000 0.000 ; C3-N3-C2-C2 4031-4030-4032-4004 5000 0.000 0.000 -0.240 4 5 6 7 3 11.41395 32.96992 3.43088 -47.81475 0.000 0.000 ; N3-C2-C2-OS 4030-4032-4004-4002 5001 1.382 -0.820 5.714 5 6 7 8 3 10.46000 18.82800 -4.18400 -25.10400 0.000 0.000 ; C2-C2-OS-P 4032-4004-4002-4000 5013 0.000 1.000 3.000 6 7 8 9 3 0.00000 0.00000 0.00000 0.00000 0.000 0.000 ; C2-OS-P -O2 4004-4002-4000-4001 0 0.000 0.000 0.000 6 7 8 10 3 0.00000 0.00000 0.00000 0.00000 0.000 0.000 ; C2-OS-P -O2 4004-4002-4000-4001 0 0.000 0.000 0.000 6 7 8 11 3 -7.43915 4.53964 5.55217 -2.65266 0.000 0.000 ; C2-OS-P -OS 4004-4002-4000-4002 5011 -1.219 -1.327 0.317 7 8 11 12 3 -7.43915 4.53964 5.55217 -2.65266 0.000 0.000 ; C2-OS-P -OS 4004-4002-4000-4002 5011 -1.219 -1.327 0.317 8 11 12 13 3 11.71520 -2.71960 -6.48520 -2.51040 0.000 0.000 ; P -OS-C2-CH 4000-4002-4004-4012 5020 2.200 1.550 0.300 9 8 11 12 3 0.00000 0.00000 0.00000 0.00000 0.000 0.000 ; C2-OS-P -O2 4004-4002-4000-4001 0 0.000 0.000 0.000 10 8 11 12 3 0.00000 0.00000 0.00000 0.00000 0.000 0.000 ; C2-OS-P -O2 4004-4002-4000-4001 0 0.000 0.000 0.000 11 12 13 14 3 11.92440 21.54760 4.18400 -37.65600 0.000 0.000 ; OS-C2-CH-OS 4002-4004-4012-4015 5082 3.200 -1.000 4.500 11 12 13 34 3 14.64400 43.93200 0.00000 -58.57600 0.000 0.000 ; OS-C2-CH-C2 4002-4004-4012-4013 5084 0.000 0.000 7.000 'tetrahedral geometry' 12 13 34 35 3 0.00000 0.00000 0.00000 0.00000 0.000 0.000 ; OS-C2-CH-C2 4004-4012-4013-4015 0 0.000 0.000 0.000 12 13 14 15 3 4.91620 20.39700 -10.25080 -15.06240 0.000 0.000 ; C2-CH-OS-C 4004-4012-4015-4010 5080 -4.350 2.450 1.800 13 34 35 36 3 7.84500 18.51420 -13.80720 -12.55200 0.000 0.000 ; CH-C2-OS-C 4012-4013-4015-4010 5085 -4.350 3.300 1.500 13 14 15 16 3 32.00760 0.00000 -32.00760 0.00000 0.000 0.000 ; CH-OS-C =O 4012-4015-4010-4011 5040 0.000 7.650 0.000 13 14 15 17 3 28.76500 3.24260 -32.00760 0.00000 0.000 0.000 ; CH-OS-C -C2 4012-4015-4010-4018 5041 -1.550 7.650 0.000 14 13 34 35 3 11.92440 21.54760 4.18400 -37.65600 0.000 0.000 ; OS-C2-CH-OS 4015-4012-4013-4015 5082 3.200 -1.000 4.500 14 15 17 18 3 9.20480 9.20480 -8.36800 -10.04160 0.000 0.000 ; OS-C -C2-C2 4015-4010-4018-4101 5053 -0.800 2.000 1.200 15 17 18 19 3 6.41769 27.62108 -8.36800 -25.67077 0.000 0.000 ; C -C2-C2-C2 4010-4018-4101-4101 5070 -4.000 2.000 3.068 16 15 17 18 3 0.00000 0.00000 0.00000 0.00000 0.000 0.000 ; C2-C2-C =O 4011-4010-4018-4101 0 0.000 0.000 0.000 17 18 19 20 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 18 19 20 21 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 19 20 21 22 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 20 21 22 23 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 21 22 23 24 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C1 4111-4111-4111-4121 5068 -3.892 1.400 3.068 'new pentadecane' 22 23 24 25 3 -7.23623 10.25708 -0.50208 -2.51877 0.000 0.000 ; C2-C2-C1-C1 4111-4111-4121-4121 5091 -4.000 0.120 0.301 'new alkene CH2-CH2-CH=CH' 23 24 25 26 3 271.96000 0.00000 -271.96000 0.00000 0.000 0.000 ; C2-C1-C1-C2 4111-4121-4121-4111 5090 0.000 65.000 0.000 'new alkene CH2-CH=CH-CH2' 24 25 26 27 3 -7.23623 10.25708 -0.50208 -2.51877 0.000 0.000 ; C1-C1-C2-C2 4111-4111-4121-4121 5091 -4.000 0.120 0.301 'new alkene CH2-CH2-CH=CH' 25 26 27 28 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C1-C2-C2-C2 4111-4111-4111-4121 5068 -3.892 1.400 3.068 'new pentadecane' 26 27 28 29 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 27 28 29 30 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 28 29 30 31 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 29 30 31 32 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 30 31 32 33 3 3.57104 29.21478 -7.74040 -25.04542 0.000 0.000 ; C2-C2-C2-C3 4111-4111-4111-4110 5069 -4.986 1.850 2.993 'new pentadecane' 34 35 36 37 3 32.00760 0.00000 -32.00760 0.00000 0.000 0.000 ; C2-OS-C =O 4013-4015-4010-4011 5040 0.000 7.650 0.000 34 35 36 38 3 28.76500 3.24260 -32.00760 0.00000 0.000 0.000 ; C2-OS-C -C2 4013-4015-4010-4018 5041 -1.550 7.650 0.000 34 13 14 15 3 4.91620 20.39700 -10.25080 -15.06240 0.000 0.000 ; C2-CH-OS-C 4013-4012-4015-4010 5080 -4.350 2.450 1.800 35 36 38 39 3 9.20480 9.20480 -8.36800 -10.04160 0.000 0.000 ; OS-C -C2-C2 4015-4010-4018-4101 5053 -0.800 2.000 1.200 36 38 39 40 3 6.41769 27.62108 -8.36800 -25.67077 0.000 0.000 ; C -C2-C2-C2 4010-4018-4101-4101 5070 -4.000 2.000 3.068 37 36 38 39 3 0.00000 0.00000 0.00000 0.00000 0.000 0.000 ; C2-C2-C =O 4011-4010-4018-4101 0 0.000 0.000 0.000 38 39 40 41 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 39 40 41 42 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 40 41 42 43 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 41 42 43 44 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 42 43 44 45 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 43 44 45 46 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 44 45 46 47 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 45 46 47 48 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 46 47 48 49 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 47 48 49 50 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 48 49 50 51 3 4.13379 27.39683 -5.85760 -25.67302 0.000 0.000 ; C2-C2-C2-C2 4111-4111-4111-4111 5068 -3.892 1.400 3.068 'new pentadecane' 49 50 51 52 3 3.57104 29.21478 -7.74040 -25.04542 0.000 0.000 ; C2-C2-C2-C3 4111-4111-4111-4110 5069 -4.986 1.850 2.993 'new pentadecane' [ dihedrals ] ; Improper dihedrals ; ai aj ak al funct alpha(deg) k(kJ/mol/rad^2) 13 14 34 12 2 35.264 334.72 ; Tetrahedral chirality k = 80 kcal/mol 15 14 17 16 2 0.0000 167.36 ; Ester planarity k = 40 kcal/mol 36 35 38 37 2 0.0000 167.36 ; Ester planarity k = 40 kcal/mol 23 24 25 26 2 0.0000 167.36 ; Alkene double bond k = 40 kcal/mol