; OUT_GMX.top created by acpypi on Mon Oct 26 22:22:23 2009 #include "ffamber_tip3p.itp [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ;name bond_type mass charge ptype sigma epsilon Amb ca ca 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 ce ce 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 nh nh 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157 ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157 ca_pert ca 0.0000 0.0000 A 3.39967e-01 0.00000e+00 ; perturbed ce_pert ce 0.0000 0.0000 A 3.39967e-01 0.00000e+00 ; perturbed nh_pert nh 0.0000 0.0000 A 3.25000e-01 0.00000e+00 ; perturbed hn_pert hn 0.0000 0.0000 A 1.06908e-01 0.00000e+00 ; perturbed ha_pert ha 0.0000 0.0000 A 2.59964e-01 0.00000e+00 ; perturbed c3_pert c3 0.0000 0.0000 A 3.39967e-01 0.00000e+00 ; perturbed hc_pert hc 0.0000 0.0000 A 2.64953e-01 0.00000e+00 ; perturbed [ nonbond_params ] ca ca 1 0.339967 0.359824 ca_pert ca_pert 1 0.339967 0.359824 ca ce 1 0.339967 0.359824 ca_pert ce_pert 1 0.339967 0.359824 ca nh 1 0.3324835 0.505900795334 ca_pert nh_pert 1 0.3324835 0.505900795334 ca hn 1 0.2234375 0.153741363241 ca_pert hn_pert 1 0.2234375 0.153741363241 ca ha 1 0.2999655 0.150274928847 ca_pert ha_pert 1 0.2999655 0.150274928847 ca c3 1 0.339967 0.405835236913 ca_pert c3_pert 1 0.339967 0.405835236913 ca hc 1 0.30246 0.153741363241 ca_pert hc_pert 1 0.30246 0.153741363241 ce ce 1 0.339967 0.359824 ce_pert ce_pert 1 0.339967 0.359824 ce nh 1 0.3324835 0.505900795334 ce_pert nh_pert 1 0.3324835 0.505900795334 ce hn 1 0.2234375 0.153741363241 ce_pert hn_pert 1 0.2234375 0.153741363241 ce ha 1 0.2999655 0.150274928847 ce_pert ha_pert 1 0.2999655 0.150274928847 ce c3 1 0.339967 0.405835236913 ce_pert c3_pert 1 0.339967 0.405835236913 ce hc 1 0.30246 0.153741363241 ce_pert hc_pert 1 0.30246 0.153741363241 nh nh 1 0.325 0.71128 nh_pert nh_pert 1 0.325 0.71128 nh hn 1 0.215954 0.216155336885 nh_pert hn_pert 1 0.215954 0.216155336885 nh ha 1 0.292482 0.211281643311 nh_pert ha_pert 1 0.292482 0.211281643311 nh c3 1 0.3324835 0.570591092114 nh_pert c3_pert 1 0.3324835 0.570591092114 nh hc 1 0.2949765 0.216155336885 nh_pert hc_pert 1 0.2949765 0.216155336885 hn hn 1 0.106908 0.0656888 hn_pert hn_pert 1 0.106908 0.0656888 hn ha 1 0.183436 0.0642077027155 hn_pert ha_pert 1 0.183436 0.0642077027155 hn c3 1 0.2234375 0.173400502952 hn_pert c3_pert 1 0.2234375 0.173400502952 hn hc 1 0.1859305 0.0656888 hn_pert hc_pert 1 0.1859305 0.0656888 ha ha 1 0.259964 0.06276 ha_pert ha_pert 1 0.259964 0.06276 ha c3 1 0.2999655 0.16949081037 ha_pert c3_pert 1 0.2999655 0.16949081037 ha hc 1 0.2624585 0.0642077027155 ha_pert hc_pert 1 0.2624585 0.0642077027155 c3 c3 1 0.339967 0.45773 c3_pert c3_pert 1 0.339967 0.45773 c3 hc 1 0.30246 0.173400502952 c3_pert hc_pert 1 0.30246 0.173400502952 hc hc 1 0.264953 0.0656888 hc_pert hc_pert 1 0.264953 0.0656888 [ moleculetype ] ;name nrexcl OUT 3 [ atoms ] ; nr type resi res atom cgnr charge mass ; qtot bond_type 1 ca 1 MOL C1 1 -0.07800 12.010000 ca_pert -0.07800 12.010000 ; qtot -0.078 perturbed perturbed 2 ca 1 MOL C2 2 -0.12550 12.010000 ca_pert -0.12550 12.010000 ; qtot -0.204 perturbed perturbed 3 ca 1 MOL C3 3 0.02250 12.010000 ca_pert 0.02250 12.010000 ; qtot -0.181 perturbed perturbed 4 ca 1 MOL C4 4 -0.12600 12.010000 ca_pert -0.12600 12.010000 ; qtot -0.307 perturbed perturbed 5 ca 1 MOL C5 5 -0.07620 12.010000 ca_pert -0.07620 12.010000 ; qtot -0.383 perturbed perturbed 6 ca 1 MOL C6 6 -0.27570 12.010000 ca_pert -0.27570 12.010000 ; qtot -0.659 perturbed perturbed 7 ce 1 MOL C7 7 0.52600 12.010000 ce_pert 0.52600 12.010000 ; qtot -0.133 perturbed perturbed 8 nh 1 MOL N1 8 -0.47210 14.010000 nh_pert -0.47210 14.010000 ; qtot -0.605 perturbed perturbed 9 hn 1 MOL H1 9 0.33470 1.008000 hn_pert 0.33470 1.008000 ; qtot -0.270 perturbed perturbed 10 hn 1 MOL H2 10 0.31640 1.008000 hn_pert 0.31640 1.008000 ; qtot 0.046 perturbed perturbed 11 nh 1 MOL N2 11 -0.45590 14.010000 nh_pert -0.45590 14.010000 ; qtot -0.410 perturbed perturbed 12 hn 1 MOL H3 12 0.33480 1.008000 hn_pert 0.33480 1.008000 ; qtot -0.075 perturbed perturbed 13 hn 1 MOL H4 13 0.31640 1.008000 hn_pert 0.31640 1.008000 ; qtot 0.241 perturbed perturbed 14 ha 1 MOL H5 14 0.14570 1.008000 ha_pert 0.14570 1.008000 ; qtot 0.387 perturbed perturbed 15 ha 1 MOL H6 15 0.16930 1.008000 ha_pert 0.16930 1.008000 ; qtot 0.556 perturbed perturbed 16 c3 1 MOL C8 16 -0.02680 12.010000 c3_pert -0.02680 12.010000 ; qtot 0.530 perturbed perturbed 17 c3 1 MOL C9 17 -0.09090 12.010000 c3_pert -0.09090 12.010000 ; qtot 0.439 perturbed perturbed 18 hc 1 MOL H7 18 0.06080 1.008000 hc_pert 0.06080 1.008000 ; qtot 0.499 perturbed perturbed 19 hc 1 MOL H8 19 0.03840 1.008000 hc_pert 0.03840 1.008000 ; qtot 0.538 perturbed perturbed 20 hc 1 MOL H9 20 0.04550 1.008000 hc_pert 0.04550 1.008000 ; qtot 0.583 perturbed perturbed 21 c3 1 MOL C10 21 -0.09090 12.010000 c3_pert -0.09090 12.010000 ; qtot 0.492 perturbed perturbed 22 hc 1 MOL H10 22 0.06070 1.008000 hc_pert 0.06070 1.008000 ; qtot 0.553 perturbed perturbed 23 hc 1 MOL H11 23 0.04540 1.008000 hc_pert 0.04540 1.008000 ; qtot 0.599 perturbed perturbed 24 hc 1 MOL H12 24 0.03890 1.008000 hc_pert 0.03890 1.008000 ; qtot 0.637 perturbed perturbed 25 c3 1 MOL C11 25 -0.09600 12.010000 c3_pert -0.09600 12.010000 ; qtot 0.541 perturbed perturbed 26 hc 1 MOL H13 26 0.06120 1.008000 hc_pert 0.06120 1.008000 ; qtot 0.603 perturbed perturbed 27 hc 1 MOL H14 27 0.04260 1.008000 hc_pert 0.04260 1.008000 ; qtot 0.645 perturbed perturbed 28 hc 1 MOL H15 28 0.04200 1.008000 hc_pert 0.04200 1.008000 ; qtot 0.687 perturbed perturbed 29 ha 1 MOL H16 29 0.16670 1.008000 ha_pert 0.16670 1.008000 ; qtot 0.854 perturbed perturbed 30 ha 1 MOL H17 30 0.14600 1.008000 ha_pert 0.14600 1.008000 ; qtot 1.000 perturbed perturbed [ bonds ] ; ai aj funct r k 1 2 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C1 - C2 1 6 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C1 - C6 1 30 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C1 - H17 2 3 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C2 - C3 2 29 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C2 - H16 3 4 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C3 - C4 3 16 1 1.5130e-01 2.7070e+05 1.5130e-01 2.7070e+05; C3 - C8 4 5 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C4 - C5 4 15 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C4 - H6 5 6 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C5 - C6 5 14 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C5 - H5 6 7 1 1.4720e-01 3.0627e+05 1.4720e-01 3.0627e+05; C6 - C7 7 8 1 1.3410e-01 4.0560e+05 1.3410e-01 4.0560e+05; C7 - N1 7 11 1 1.3410e-01 4.0560e+05 1.3410e-01 4.0560e+05; C7 - N2 8 9 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N1 - H1 8 10 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N1 - H2 11 12 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N2 - H3 11 13 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N2 - H4 16 17 1 1.5350e-01 2.5363e+05 1.5350e-01 2.5363e+05; C8 - C9 16 21 1 1.5350e-01 2.5363e+05 1.5350e-01 2.5363e+05; C8 - C10 16 25 1 1.5350e-01 2.5363e+05 1.5350e-01 2.5363e+05; C8 - C11 17 18 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C9 - H7 17 19 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C9 - H8 17 20 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C9 - H9 21 22 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C10 - H10 21 23 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C10 - H11 21 24 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C10 - H12 25 26 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C11 - H13 25 27 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C11 - H14 25 28 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C11 - H15 [ pairs ] ; ai aj funct 1 4 1 0.339967 0.179912 1 8 1 0.3324835 0.252950397667 1 11 1 0.3324835 0.252950397667 1 14 1 0.2999655 0.0751374644235 1 16 1 0.339967 0.202917618456 2 5 1 0.339967 0.179912 2 7 1 0.339967 0.179912 2 15 1 0.2999655 0.0751374644235 2 17 1 0.339967 0.202917618456 2 21 1 0.339967 0.202917618456 2 25 1 0.339967 0.202917618456 3 14 1 0.2999655 0.0751374644235 3 18 1 0.30246 0.0768706816205 3 19 1 0.30246 0.0768706816205 3 20 1 0.30246 0.0768706816205 3 22 1 0.30246 0.0768706816205 3 23 1 0.30246 0.0768706816205 3 24 1 0.30246 0.0768706816205 3 26 1 0.30246 0.0768706816205 3 27 1 0.30246 0.0768706816205 3 28 1 0.30246 0.0768706816205 4 7 1 0.339967 0.179912 4 17 1 0.339967 0.202917618456 4 21 1 0.339967 0.202917618456 4 25 1 0.339967 0.202917618456 4 29 1 0.2999655 0.0751374644235 5 8 1 0.3324835 0.252950397667 5 11 1 0.3324835 0.252950397667 5 16 1 0.339967 0.202917618456 6 3 1 0.339967 0.179912 6 9 1 0.2234375 0.0768706816205 6 10 1 0.2234375 0.0768706816205 6 12 1 0.2234375 0.0768706816205 6 13 1 0.2234375 0.0768706816205 6 15 1 0.2999655 0.0751374644235 6 29 1 0.2999655 0.0751374644235 7 14 1 0.2999655 0.0751374644235 8 12 1 0.215954 0.108077668443 8 13 1 0.215954 0.108077668443 9 11 1 0.215954 0.108077668443 10 11 1 0.215954 0.108077668443 14 15 1 0.259964 0.03138 15 16 1 0.2999655 0.0847454051852 16 29 1 0.2999655 0.0847454051852 17 22 1 0.30246 0.086700251476 17 23 1 0.30246 0.086700251476 17 24 1 0.30246 0.086700251476 17 26 1 0.30246 0.086700251476 17 27 1 0.30246 0.086700251476 17 28 1 0.30246 0.086700251476 18 21 1 0.30246 0.086700251476 18 25 1 0.30246 0.086700251476 19 21 1 0.30246 0.086700251476 19 25 1 0.30246 0.086700251476 20 21 1 0.30246 0.086700251476 20 25 1 0.30246 0.086700251476 21 26 1 0.30246 0.086700251476 21 27 1 0.30246 0.086700251476 21 28 1 0.30246 0.086700251476 22 25 1 0.30246 0.086700251476 23 25 1 0.30246 0.086700251476 24 25 1 0.30246 0.086700251476 30 3 1 0.2999655 0.0751374644235 30 5 1 0.2999655 0.0751374644235 30 7 1 0.2999655 0.0751374644235 30 29 1 0.259964 0.03138 [ angles ] ; ai aj ak funct theta cth 1 2 3 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C1 - C2 - C3 1 2 29 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C1 - C2 - H16 1 6 5 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C1 - C6 - C5 1 6 7 1 1.2066e+02 5.4308e+02 1.2066e+02 5.4308e+02; C1 - C6 - C7 2 1 6 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C2 - C1 - C6 2 1 30 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C2 - C1 - H17 2 3 4 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C2 - C3 - C4 2 3 16 1 1.2063e+02 5.3388e+02 1.2063e+02 5.3388e+02; C2 - C3 - C8 3 2 29 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C3 - C2 - H16 3 4 5 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C3 - C4 - C5 3 4 15 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C3 - C4 - H6 3 16 17 1 1.1461e+02 5.2300e+02 1.1461e+02 5.2300e+02; C3 - C8 - C9 3 16 21 1 1.1461e+02 5.2300e+02 1.1461e+02 5.2300e+02; C3 - C8 - C10 3 16 25 1 1.1461e+02 5.2300e+02 1.1461e+02 5.2300e+02; C3 - C8 - C11 4 3 16 1 1.2063e+02 5.3388e+02 1.2063e+02 5.3388e+02; C4 - C3 - C8 4 5 6 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C4 - C5 - C6 4 5 14 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C4 - C5 - H5 5 4 15 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C5 - C4 - H6 5 6 7 1 1.2066e+02 5.4308e+02 1.2066e+02 5.4308e+02; C5 - C6 - C7 6 1 30 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C6 - C1 - H17 6 5 14 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C6 - C5 - H5 6 7 8 1 1.1769e+02 5.5147e+02 1.1769e+02 5.5147e+02; C6 - C7 - N1 6 7 11 1 1.1769e+02 5.5147e+02 1.1769e+02 5.5147e+02; C6 - C7 - N2 7 8 9 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C7 - N1 - H1 7 8 10 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C7 - N1 - H2 7 11 12 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C7 - N2 - H3 7 11 13 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C7 - N2 - H4 8 7 11 1 1.1750e+02 6.1003e+02 1.1750e+02 6.1003e+02; N1 - C7 - N2 9 8 10 1 1.1443e+02 3.3556e+02 1.1443e+02 3.3556e+02; H1 - N1 - H2 12 11 13 1 1.1443e+02 3.3556e+02 1.1443e+02 3.3556e+02; H3 - N2 - H4 16 17 18 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C9 - H7 16 17 19 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C9 - H8 16 17 20 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C9 - H9 16 21 22 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C10 - H10 16 21 23 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C10 - H11 16 21 24 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C10 - H12 16 25 26 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C11 - H13 16 25 27 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C11 - H14 16 25 28 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C11 - H15 17 16 21 1 1.1063e+02 5.2886e+02 1.1063e+02 5.2886e+02; C9 - C8 - C10 17 16 25 1 1.1063e+02 5.2886e+02 1.1063e+02 5.2886e+02; C9 - C8 - C11 18 17 19 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H7 - C9 - H8 18 17 20 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H7 - C9 - H9 19 17 20 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H8 - C9 - H9 21 16 25 1 1.1063e+02 5.2886e+02 1.1063e+02 5.2886e+02; C10 - C8 - C11 22 21 23 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H10 - C10 - H11 22 21 24 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H10 - C10 - H12 23 21 24 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H11 - C10 - H12 26 25 27 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H13 - C11 - H14 26 25 28 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H13 - C11 - H15 27 25 28 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H14 - C11 - H15 [ dihedrals ] ; propers ; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet ; i j k l func C0 C1 C2 C3 C4 C5 1 2 3 4 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C2- C3- C4 1 2 3 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C2- C3- C8 1 6 5 4 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C6- C5- C4 1 6 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C6- C5- H5 1 6 7 8 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C1- C6- C7- N1 1 6 7 11 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C1- C6- C7- N2 2 1 6 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C1- C6- C5 2 1 6 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C1- C6- C7 2 3 4 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C3- C4- C5 2 3 4 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C3- C4- H6 2 3 16 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C2- C3- C8- C9 2 3 16 21 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C2- C3- C8- C10 2 3 16 25 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C2- C3- C8- C11 3 4 5 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C3- C4- C5- C6 3 4 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C3- C4- C5- H5 3 16 17 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C9- H7 3 16 17 19 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C9- H8 3 16 17 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C9- H9 3 16 21 22 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C10- H10 3 16 21 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C10- H11 3 16 21 24 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C10- H12 3 16 25 26 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C11- H13 3 16 25 27 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C11- H14 3 16 25 28 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C11- H15 4 3 2 29 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C4- C3- C2- H16 4 3 16 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C4- C3- C8- C9 4 3 16 21 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C4- C3- C8- C10 4 3 16 25 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C4- C3- C8- C11 4 5 6 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C4- C5- C6- C7 5 4 3 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C5- C4- C3- C8 5 6 7 8 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C5- C6- C7- N1 5 6 7 11 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C5- C6- C7- N2 6 1 2 3 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C6- C1- C2- C3 6 1 2 29 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C6- C1- C2- H16 6 5 4 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C6- C5- C4- H6 6 7 8 9 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C7- N1- H1 6 7 8 10 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C7- N1- H2 6 7 11 12 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C7- N2- H3 6 7 11 13 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C7- N2- H4 7 6 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C7- C6- C5- H5 8 7 11 12 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N1- C7- N2- H3 8 7 11 13 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N1- C7- N2- H4 9 8 7 11 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; H1- N1- C7- N2 10 8 7 11 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; H2- N1- C7- N2 14 5 4 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H5- C5- C4- H6 15 4 3 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H6- C4- C3- C8 16 3 2 29 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C8- C3- C2- H16 17 16 21 22 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C9- C8- C10- H10 17 16 21 23 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C9- C8- C10- H11 17 16 21 24 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C9- C8- C10- H12 17 16 25 26 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C9- C8- C11- H13 17 16 25 27 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C9- C8- C11- H14 17 16 25 28 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C9- C8- C11- H15 18 17 16 21 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H7- C9- C8- C10 18 17 16 25 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H7- C9- C8- C11 19 17 16 21 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H8- C9- C8- C10 19 17 16 25 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H8- C9- C8- C11 20 17 16 21 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H9- C9- C8- C10 20 17 16 25 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H9- C9- C8- C11 21 16 25 26 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C10- C8- C11- H13 21 16 25 27 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C10- C8- C11- H14 21 16 25 28 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C10- C8- C11- H15 22 21 16 25 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H10- C10- C8- C11 23 21 16 25 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H11- C10- C8- C11 24 21 16 25 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H12- C10- C8- C11 30 1 2 3 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H17- C1- C2- C3 30 1 2 29 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H17- C1- C2- H16 30 1 6 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H17- C1- C6- C5 30 1 6 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H17- C1- C6- C7 [ dihedrals ] ; impropers ; treated as propers in GROMACS to use correct AMBER analytical function ; i j k l func phase kd pn 1 3 2 29 1 180.00 4.60240 2 ; C1- C3- C2- H16 1 5 6 7 1 180.00 4.60240 2 ; C1- C5- C6- C7 2 4 3 16 1 180.00 4.60240 2 ; C2- C4- C3- C8 3 5 4 15 1 180.00 4.60240 2 ; C3- C5- C4- H6 4 6 5 14 1 180.00 4.60240 2 ; C4- C6- C5- H5 6 8 7 11 1 180.00 4.60240 2 ; C6- N1- C7- N2 7 9 8 10 1 180.00 4.60240 2 ; C7- H1- N1- H2 7 12 11 13 1 180.00 4.60240 2 ; C7- H3- N2- H4 30 1 6 2 1 180.00 4.60240 2 ; H17- C1- C6- C2 [ system ] OUT in water [ molecules ] ; Compound nmols OUT 1 SOL 851