MOR 94
MOR 94
Ac-(Aib)2-(alphaMe)Phg-(Aib)2-tBu
PDB Coordinates
REMA Input SHELXS/L INS file: mor94.pdb
REMA Parameters were exchanged from INS file to PDB format at 23-JUL-97
REMA TITL MOR94: Ac-(Aib)2-(alphaMe)Phg-(Aib)2-tBu P212121 C31H49N5O7 Z=4
REMA CELL 1.5418 15.2769 20.7291 11.5511 90. 90. 90.
REMA ZERR 4 .0020 .0026 .0020 .0 .0 .0
REMA LATT -1
REMA SYMM 0.5-X,-Y,0.5+Z
REMA SYMM -X,0.5+Y,0.5-Z
REMA SYMM 0.5+X,0.5-Y,-Z
REMA SFAC C H N O
REMA UNIT 124 196 20 28
REMA WGHT 0.106500 0.613200
REMA FVAR 6.29553
REMA
ATOM 1 C1AC AC 1 2.9486 15.1764 8.7988 1.00 6.13
ATOM 2 HA1 AC 1 2.7054 15.6753 9.5822 1.00 3.95
ATOM 3 HA2 AC 1 3.8612 14.8885 8.8734 1.00 3.95
ATOM 4 HA3 AC 1 2.3766 14.4096 8.7176 1.00 3.95
ATOM 5 C2AC AC 1 2.7960 16.0437 7.5873 1.00 3.85
ATOM 6 O2AC AC 1 2.8388 15.5732 6.4551 1.00 4.66
ATOM 7 N1 AIB 2 2.6266 17.3556 7.8115 1.00 3.65
ATOM 8 H1 AIB 2 2.5221 17.6158 8.6245 1.00 3.95
ATOM 9 C1 AIB 2 1.5155 18.0805 5.7323 1.00 3.08
ATOM 10 C1A AIB 2 2.6088 18.3652 6.7640 1.00 3.65
ATOM 11 C1B2 AIB 2 3.9575 18.4371 6.0370 1.00 5.67
ATOM 12 HB1 AIB 2 4.6590 18.5776 6.6771 1.00 3.95
ATOM 13 HB2 AIB 2 3.9451 19.1647 5.4109 1.00 3.95
ATOM 14 HB3 AIB 2 4.1125 17.6139 5.5680 1.00 3.95
ATOM 15 C1B1 AIB 2 2.2556 19.6997 7.4341 1.00 5.24
ATOM 16 HB4 AIB 2 2.9481 19.9399 8.0539 1.00 3.95
ATOM 17 HB5 AIB 2 1.4227 19.6118 7.9031 1.00 3.95
ATOM 18 HB6 AIB 2 2.1750 20.3827 6.7641 1.00 3.95
ATOM 19 O1 AIB 2 1.6348 18.4904 4.5763 1.00 3.87
ATOM 20 N2 AIB 3 0.4447 17.3911 6.1361 1.00 3.16
ATOM 21 H2 AIB 3 0.4079 17.1488 6.9603 1.00 3.95
ATOM 22 C2A AIB 3 -0.6632 17.0250 5.2661 1.00 3.45
ATOM 23 C2B1 AIB 3 -1.4816 15.9720 6.0069 1.00 5.23
ATOM 24 HB1 AIB 3 -0.9232 15.2181 6.2109 1.00 3.95
ATOM 25 HB2 AIB 3 -2.2132 15.6880 5.4541 1.00 3.95
ATOM 26 HB3 AIB 3 -1.8230 16.3470 6.8220 1.00 3.95
ATOM 27 C2B2 AIB 3 -1.5204 18.2406 4.9440 1.00 5.75
ATOM 28 HB4 AIB 3 -1.0127 18.8585 4.4131 1.00 3.95
ATOM 29 HB5 AIB 3 -1.7908 18.6668 5.7605 1.00 3.95
ATOM 30 HB6 AIB 3 -2.2986 17.9628 4.4551 1.00 3.95
ATOM 31 O2 AIB 3 -0.7683 16.5331 2.9162 1.00 3.70
ATOM 32 C2 AIB 3 -0.1425 16.3915 3.9509 1.00 2.91
ATOM 33 N3 PHG 4 0.9580 15.6214 4.0618 1.00 2.90
ATOM 34 H3 PHG 4 1.3082 15.5325 4.8422 1.00 3.95
ATOM 35 C3A PHG 4 1.6030 14.9208 2.9347 1.00 3.19
ATOM 36 C3B1 PHG 4 2.9905 14.4847 3.4672 1.00 4.39
ATOM 37 HB1 PHG 4 3.4848 15.2595 3.7445 1.00 3.95
ATOM 38 HB2 PHG 4 3.4717 14.0301 2.7719 1.00 3.95
ATOM 39 HB3 PHG 4 2.8750 13.8943 4.2153 1.00 3.95
ATOM 40 C3B2 PHG 4 0.8028 13.7044 2.4664 1.00 3.84
ATOM 41 C3G1 PHG 4 -0.4803 13.4277 2.9028 1.00 5.81
ATOM 42 HG1 PHG 4 -0.8819 13.9909 3.5245 1.00 3.95
ATOM 43 C3D1 PHG 4 -1.1775 12.3295 2.4322 1.00 7.75
ATOM 44 HD1 PHG 4 -2.0512 12.1837 2.7158 1.00 3.95
ATOM 45 C3E PHG 4 -0.6092 11.4744 1.5733 1.00 8.08
ATOM 46 HE PHG 4 -1.0595 10.7018 1.3175 1.00 3.95
ATOM 47 C3D2 PHG 4 0.6186 11.7368 1.0798 1.00 8.81
ATOM 48 HD2 PHG 4 0.9899 11.1763 0.4372 1.00 3.95
ATOM 49 C3G2 PHG 4 1.3216 12.8305 1.5244 1.00 7.12
ATOM 50 HG2 PHG 4 2.1719 12.9891 1.1826 1.00 3.95
ATOM 51 C3 PHG 4 1.8978 15.8750 1.7453 1.00 3.21
ATOM 52 O3 PHG 4 2.0474 15.4336 0.6240 1.00 4.59
ATOM 53 N4 AIB 5 2.0068 17.1828 2.0330 1.00 3.27
ATOM 54 H4 AIB 5 1.9473 17.4456 2.8497 1.00 3.95
ATOM 55 C4A AIB 5 2.2258 18.1668 0.9672 1.00 3.74
ATOM 56 C4B1 AIB 5 1.9927 19.5519 1.5715 1.00 5.66
ATOM 57 HB1 AIB 5 2.6149 19.6972 2.2880 1.00 3.95
ATOM 58 HB2 AIB 5 1.0961 19.6064 1.9103 1.00 3.95
ATOM 59 HB3 AIB 5 2.1206 20.2214 0.8957 1.00 3.95
ATOM 60 C4B2 AIB 5 3.6419 18.0633 0.4026 1.00 5.72
ATOM 61 HB4 AIB 5 4.2784 18.2111 1.1058 1.00 3.95
ATOM 62 HB5 AIB 5 3.7622 18.7248 -0.2825 1.00 3.95
ATOM 63 HB6 AIB 5 3.7745 17.1886 0.0296 1.00 3.95
ATOM 64 C4 AIB 5 1.1872 17.9883 -0.1421 1.00 3.69
ATOM 65 O4 AIB 5 1.4479 18.2866 -1.3131 1.00 4.73
ATOM 66 N5 AIB 6 -0.0412 17.6286 0.2314 1.00 4.11
ATOM 67 H5 AIB 6 -0.2078 17.5586 1.0723 1.00 3.95
ATOM 68 C5A AIB 6 -1.1170 17.3476 -0.7119 1.00 4.90
ATOM 69 C5B1 AIB 6 -0.8136 16.1003 -1.5306 1.00 6.39
ATOM 70 HB1 AIB 6 -0.5953 15.3754 -0.9405 1.00 3.95
ATOM 71 HB2 AIB 6 -0.0707 16.2732 -2.1137 1.00 3.95
ATOM 72 HB3 AIB 6 -1.5835 15.8661 -2.0541 1.00 3.95
ATOM 73 C5B2 AIB 6 -2.3934 17.1461 0.1042 1.00 6.96
ATOM 74 HB4 AIB 6 -2.2976 16.3708 0.6621 1.00 3.95
ATOM 75 HB5 AIB 6 -3.1371 17.0227 -0.4901 1.00 3.95
ATOM 76 HB6 AIB 6 -2.5474 17.9184 0.6533 1.00 3.95
ATOM 77 C5 AIB 6 -1.3265 18.5559 -1.6279 1.00 5.41
ATOM 78 O5 AIB 6 -1.4721 18.4489 -2.8227 1.00 7.48
ATOM 79 O1BU tBU 7 -1.4081 19.6667 -0.9434 1.00 7.18
ATOM 80 C1BU tBU 7 -1.7681 20.9863 -1.5293 1.00 9.44
ATOM 81 C2BU tBU 7 -3.1403 20.8400 -2.2125 1.00 15.08
ATOM 82 HB7 tBU 7 -3.8188 20.7158 -1.5447 1.00 3.95
ATOM 83 HB8 tBU 7 -3.1263 20.0805 -2.7994 1.00 3.95
ATOM 84 HB9 tBU 7 -3.3314 21.6327 -2.7194 1.00 3.95
ATOM 85 C3BU tBU 7 -0.7393 21.3868 -2.5200 1.00 12.13
ATOM 86 HB4 tBU 7 -0.6022 20.6719 -3.1458 1.00 3.95
ATOM 87 HB5 tBU 7 0.0851 21.5769 -2.0661 1.00 3.95
ATOM 88 HB6 tBU 7 -1.0346 22.1706 -2.9891 1.00 3.95
ATOM 89 C4BU tBU 7 -1.8027 21.8653 -0.3694 1.00 17.70
ATOM 90 HB7 tBU 7 -2.4906 21.5732 0.2331 1.00 3.95
ATOM 91 HB8 tBU 7 -1.9866 22.7635 -0.6539 1.00 3.95
ATOM 92 HB9 tBU 7 -0.9534 21.8387 0.0775 1.00 3.95
END
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