#QQQAPG 51801104 2 0 0 0 0 0 0 0 0 0 0100000000000000000000072 617 617 1003 90 90 120222000 6 610 0 0 0 0 0 0 0 0 #QQQAPG0161801104 2 0 0 0 0 0 0 0 0 0 0100000000000000000000072 873 873 873 90 90 90222000 9 9 9 0 0 0 0 0 0 0 0 #QQQAPG0223940329 13 9 0 0 0 2 2 11 8 0 21132100000010000000000093 59365 96818 57116 90116356 90444030 3 1 3 0 5 0 0108 11P21/m 240 R=0.0910 211 0121 0112 0011 0121 6110 0 C 68H 23 C1 36800 36630 22460 C2 15180 33150 -4670 C3 62540 33150 23160 C4 34110 25000 39720 H1 35750 47040 29200 H2 -3400 36600 -7700 H3 17800 36400 -21500 H4 78800 36600 40600 H5 65200 36400 6300 H6 48780 25000 59820 H7 16150 25000 40600 C2C 15180 16850 -4670 C3C 62540 16850 23160 C1C 36800 13370 22460 H2C -3400 13400 -7700 H3C 17800 13600 -21500 H4C 78800 13400 40600 H5C 65200 13600 6300 H1C 35750 2960 29200 212 1 1 1 2 2 3 3 4 414 3 412121313141314 ---------+---------+---------+---------+---------+---------+---------+---------+ QQQAPG Norbornane low temp. plastic form C7 H12 R.L.Jackson,J.H.Strange Acta Crystallogr.,Sect.B, 28, 1645,1972 ---------+---------+---------+---------+---------+---------+---------+---------+ QQQAPG01 Norbornane high temp. plastic form C7 H12 R.L.Jackson,J.H.Strange Acta Crystallogr.,Sect.B, 28, 1645,1972 ---------+---------+---------+---------+---------+---------+---------+---------+ QQQAPG02 Bicyclo(2.2.1)heptane Norbornane at 50 deg.K C7 H12 A.N.Fitch,H.Jobic Chemical Communications, , 1516,1993 @MOLECULE QQQAPG02 19 20 1 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 C1 1.6151 3.5464 1.1495 C.3 1 RES1 0.0000 2 C2 1.0196 3.2095 -0.2390 C.3 1 RES1 0.0000 3 C3 3.1254 3.2095 1.1853 C.3 1 RES1 0.0000 4 C4 1.0178 2.4205 2.0328 C.3 1 RES1 0.0000 5 H1 1.3819 4.5543 1.4944 H 1 RES1 0.0000 6 H2 -0.0066 3.5435 -0.3941 H 1 RES1 0.0000 7 H3 1.6019 3.5242 -1.1003 H 1 RES1 0.0000 8 H4 3.6485 3.5435 2.0779 H 1 RES1 0.0000 9 H5 3.7109 3.5242 0.3224 H 1 RES1 0.0000 10 H6 1.3790 2.4205 3.0615 H 1 RES1 0.0000 11 H7 -0.0707 2.4205 2.0779 H 1 RES1 0.0000 12 C2C 1.0196 1.6314 -0.2390 C.3 1 RES1 0.0000 13 C3C 3.1254 1.6314 1.1853 C.3 1 RES1 0.0000 14 C1C 1.6151 1.2945 1.1495 C.3 1 RES1 0.0000 15 H2C -0.0066 1.2974 -0.3941 H 1 RES1 0.0000 16 H3C 1.6019 1.3167 -1.1003 H 1 RES1 0.0000 17 H4C 3.6485 1.2974 2.0779 H 1 RES1 0.0000 18 H5C 3.7109 1.3167 0.3224 H 1 RES1 0.0000 19 H1C 1.3819 0.2866 1.4944 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 12 1 6 2 6 1 7 2 7 1 8 3 8 1 9 3 9 1 10 3 13 1 11 4 10 1 12 4 11 1 13 4 14 1 14 12 14 1 15 12 15 1 16 12 16 1 17 13 17 1 18 13 18 1 19 13 14 1 20 14 19 1 @SUBSTRUCTURE 1 RES1 1 @CRYSIN 5.9365 9.6818 5.7116 90.0000 116.3560 90.0000 11 1