1 1 2 lipids.dat Choline cho.dat CHO INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 C1 CG M 3 2 1 1.540 111.208 180.000 0.20700 5 H1 HP E 4 3 2 1.069 93.272 -104.713 0.00000 6 H2 HP E 4 3 2 1.070 77.642 4.500 0.00000 7 H3 HP E 4 3 2 1.071 151.050 112.458 0.00000 8 N N3 M 4 3 2 1.468 44.068 140.324 0.05100 9 C2 CG 3 8 4 3 1.468 108.591 80.628 0.20700 10 H4 HP E 9 8 4 1.070 109.490 176.709 0.00000 11 H5 HP E 9 8 4 1.070 109.535 -63.211 0.00000 12 H6 HP E 9 8 4 1.072 109.476 56.821 0.00000 13 C3 CG 3 8 4 3 1.468 108.084 -38.316 0.20700 14 H7 HP E 13 8 4 1.070 109.452 -2.304 0.00000 15 H8 HP E 13 8 4 1.070 109.469 117.657 0.00000 16 H9 HP E 13 8 4 1.070 109.457 -122.341 0.00000 17 C4 CG M 8 4 3 1.474 107.605 -160.220 0.14700 18 H10 HP E 17 8 4 1.069 108.037 60.331 0.00000 19 H11 HP E 17 8 4 1.070 107.964 -56.417 0.00000 20 C5 CP M 17 8 4 1.535 116.309 -178.011 0.30700 21 H12 H1 E 20 17 8 1.070 108.646 39.186 0.00000 22 H13 H1 E 20 17 8 1.070 108.559 157.140 0.00000 LOOP IMPROPER DONE Phospho-glycerol pgl.dat PGL INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.474 .0 .0 .00000 3 DUMM DU M 2 1 0 1.535 116.3 .0 .00000 4 O1 OS M 3 2 1 1.400 113.656 -131.239 -0.53700 5 P P M 4 3 2 1.603 117.893 173.041 1.27900 6 O2 O2 E 5 4 3 1.482 108.977 53.715 -0.79000 7 O3 O2 E 5 4 3 1.478 104.706 -76.042 -0.79000 8 O4 OS M 5 4 3 1.605 104.008 171.469 -0.54900 9 C1 CP M 8 5 4 1.460 121.073 45.945 0.30300 10 H1 H1 E 9 8 5 1.070 109.996 87.944 0.00000 11 H2 H1 E 9 8 5 1.070 110.048 -31.992 0.00000 12 C2 CG M 9 8 5 1.527 108.605 -152.045 0.31200 13 H3 H1 E 12 9 8 1.071 107.785 78.325 0.00000 14 C3 CG M 12 9 8 1.533 113.083 -168.020 0.31800 15 H4 H1 E 14 12 9 1.070 106.183 -179.934 0.00000 16 H5 H1 E 14 12 9 1.070 106.174 -69.646 0.00000 LOOP IMPROPER DONE Myristic acid sn1 tail myr.dat MYR INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 O1 OS M 3 2 1 1.540 111.208 180.000 -0.53000 5 C1 C M 4 3 2 1.330 90.948 -133.416 0.74900 6 O2 O E 5 4 3 1.233 122.199 -55.961 -0.60900 7 C2 CG M 5 4 3 1.541 110.806 124.036 0.02000 8 H1 HC E 7 5 4 1.070 109.428 -14.972 0.00000 9 H2 HC E 7 5 4 1.070 109.399 104.992 0.00000 10 C3 CG M 7 5 4 1.539 109.499 -135.022 0.00900 11 H3 HC E 10 7 5 1.070 109.473 -59.978 0.00000 12 H4 HC E 10 7 5 1.070 109.433 60.041 0.00000 13 C4 CG M 10 7 5 1.539 109.480 179.977 0.01500 14 H5 HC E 13 10 7 1.071 109.502 -59.982 0.00000 15 H6 HC E 13 10 7 1.070 109.434 60.064 0.00000 16 C5 CG M 13 10 7 1.540 109.472 -179.984 0.01000 17 H7 HC E 16 13 10 1.069 109.518 -59.988 0.00000 18 H8 HC E 16 13 10 1.070 109.450 60.058 0.00000 19 C6 CG M 16 13 10 1.540 109.442 -179.962 -0.00300 20 H9 HC E 19 16 13 1.070 109.459 -60.065 0.00000 21 H10 HC E 19 16 13 1.070 109.552 60.029 0.00000 22 C7 CG M 19 16 13 1.540 109.457 -179.965 0.00100 23 H11 HC E 22 19 16 1.071 109.446 -59.972 0.00000 24 H12 HC E 22 19 16 1.070 109.491 59.952 0.00000 25 C8 CG M 22 19 16 1.539 109.523 179.999 0.00500 26 H13 HC E 25 22 19 1.071 109.482 -59.993 0.00000 27 H14 HC E 25 22 19 1.070 109.475 59.943 0.00000 28 C9 CG M 25 22 19 1.539 109.503 -179.998 0.00400 29 H15 HC E 28 25 22 1.070 109.410 -60.072 0.00000 30 H16 HC E 28 25 22 1.070 109.503 59.957 0.00000 31 C10 CG M 28 25 22 1.540 109.464 179.983 -0.00600 32 H17 HC E 31 28 25 1.069 109.488 -60.028 0.00000 33 H18 HC E 31 28 25 1.070 109.480 59.961 0.00000 34 C11 CG M 31 28 25 1.540 109.468 179.963 -0.00400 35 H19 HC E 34 31 28 1.069 109.472 -59.981 0.00000 36 H20 HC E 34 31 28 1.070 109.450 60.037 0.00000 37 C12 CG M 34 31 28 1.540 109.442 -179.982 0.01600 38 H21 HC E 37 34 31 1.069 109.487 -60.008 0.00000 39 H22 HC E 37 34 31 1.070 109.481 60.038 0.00000 40 C13 CG M 37 34 31 1.539 109.422 -179.998 0.01700 41 H23 HC E 40 37 34 1.069 109.480 -60.006 0.00000 42 H24 HC E 40 37 34 1.071 109.473 60.001 0.00000 43 C14 CG M 40 37 34 1.540 109.449 179.982 -0.02700 44 H25 HC E 43 40 37 1.070 109.460 -60.051 0.00000 45 H26 HC E 43 40 37 1.070 109.480 59.996 0.00000 46 H27 HC E 43 40 37 1.071 109.493 -179.987 0.00000 LOOP IMPROPER DONE Myristic acid sn2 tail my2.dat MY2 INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 O1 OS M 3 2 1 1.540 111.208 180.000 -0.55700 5 C1 C M 4 3 2 1.330 90.948 -133.416 0.75700 6 O2 O E 5 4 3 1.233 122.199 -55.961 -0.59500 7 C2 CG M 5 4 3 1.541 110.806 124.036 0.01000 8 H1 HC E 7 5 4 1.070 109.428 -14.972 0.00000 9 H2 HC E 7 5 4 1.070 109.399 104.992 0.00000 10 C3 CG M 7 5 4 1.539 109.499 -135.022 0.00400 11 H3 HC E 10 7 5 1.070 109.473 -59.978 0.00000 12 H4 HC E 10 7 5 1.070 109.433 60.041 0.00000 13 C4 CG M 10 7 5 1.539 109.480 179.977 0.03900 14 H5 HC E 13 10 7 1.071 109.502 -59.982 0.00000 15 H6 HC E 13 10 7 1.070 109.434 60.064 0.00000 16 C5 CG M 13 10 7 1.540 109.472 -179.984 0.00500 17 H7 HC E 16 13 10 1.069 109.518 -59.988 0.00000 18 H8 HC E 16 13 10 1.070 109.450 60.058 0.00000 19 C6 CG M 16 13 10 1.540 109.442 -179.962 -0.01100 20 H9 HC E 19 16 13 1.070 109.459 -60.065 0.00000 21 H10 HC E 19 16 13 1.070 109.552 60.029 0.00000 22 C7 CG M 19 16 13 1.540 109.457 -179.965 0.00900 23 H11 HC E 22 19 16 1.071 109.446 -59.972 0.00000 24 H12 HC E 22 19 16 1.070 109.491 59.952 0.00000 25 C8 CG M 22 19 16 1.539 109.523 179.999 0.00100 26 H13 HC E 25 22 19 1.071 109.482 -59.993 0.00000 27 H14 HC E 25 22 19 1.070 109.475 59.943 0.00000 28 C9 CG M 25 22 19 1.539 109.503 -179.998 -0.00300 29 H15 HC E 28 25 22 1.070 109.410 -60.072 0.00000 30 H16 HC E 28 25 22 1.070 109.503 59.957 0.00000 31 C10 CG M 28 25 22 1.540 109.464 179.983 0.00200 32 H17 HC E 31 28 25 1.069 109.488 -60.028 0.00000 33 H18 HC E 31 28 25 1.070 109.480 59.961 0.00000 34 C11 CG M 31 28 25 1.540 109.468 179.963 -0.00700 35 H19 HC E 34 31 28 1.069 109.472 -59.981 0.00000 36 H20 HC E 34 31 28 1.070 109.450 60.037 0.00000 37 C12 CG M 34 31 28 1.540 109.442 -179.982 0.01100 38 H21 HC E 37 34 31 1.069 109.487 -60.008 0.00000 39 H22 HC E 37 34 31 1.070 109.481 60.038 0.00000 40 C13 CG M 37 34 31 1.539 109.422 -179.998 0.02500 41 H23 HC E 40 37 34 1.069 109.480 -60.006 0.00000 42 H24 HC E 40 37 34 1.071 109.473 60.001 0.00000 43 C14 CG M 40 37 34 1.540 109.449 179.982 -0.02900 44 H25 HC E 43 40 37 1.070 109.460 -60.051 0.00000 45 H26 HC E 43 40 37 1.070 109.480 59.996 0.00000 46 H27 HC E 43 40 37 1.071 109.493 -179.987 0.00000 LOOP IMPROPER DONE STOP