#$magres-abinitio-v1.0
# Generated by format.py. For format definition and code samples see http://www.ccpnc.ac.uk/pmwiki.php/CCPNC/Fileformat
<calculation>
Test block
</calculation>
<atoms>
  units lattice Angstrom
  lattice 8.86546201715605        0.00000000000000        0.00000000000000	0.00000000000000        5.13936443104456        0.00000000000000	0.00000000000000        0.00000000000000        10.8171391407066
  units atom Angstrom
  atom H H 1 2.158 4.550 1.855
  atom H H 2 6.707 0.589 7.263
  atom H H 3 6.591 0.589 1.855
  atom H H 4 2.274 4.550 7.263
  atom H H 5 0.070 2.373 1.736
  atom H H 6 8.795 2.766 7.145
  atom H H 7 4.503 2.766 1.736
  atom H H 8 4.362 2.373 7.145
  atom C C 1 1.641 0.167 3.623
  atom C C 2 7.225 4.973 9.031
  atom C C 3 6.073 4.973 3.623
  atom C C 4 2.792 0.167 9.031
  atom C C 5 0.869 1.276 3.189
  atom C C 6 7.996 3.863 8.598
  atom C C 7 5.302 3.863 3.189
  atom C C 8 3.564 1.276 8.598
  atom C C 9 0.384 2.044 4.346
  atom C C 10 8.482 3.095 9.755
  atom C C 11 4.816 3.095 4.346
  atom C C 12 4.049 2.044 9.755
  atom C C 13 0.909 1.316 5.546
  atom C C 14 7.956 3.823 0.137
  atom C C 15 5.342 3.823 5.546
  atom C C 16 3.524 1.316 0.137
  atom C C 17 1.696 0.152 5.070
  atom C C 18 7.170 4.987 10.479
  atom C C 19 6.129 4.987 5.070
  atom C C 20 2.737 0.152 10.479
  atom O O 1 2.222 4.406 2.896
  atom O O 2 6.644 0.733 8.304
  atom O O 3 6.655 0.733 2.896
  atom O O 4 2.211 4.406 8.304
  atom O O 5 0.651 1.521 1.943
  atom O O 6 8.215 3.619 7.351
  atom O O 7 5.084 3.619 1.943
  atom O O 8 3.782 1.521 7.351
  atom O O 9 8.563 3.062 4.334
  atom O O 10 0.302 2.078 9.743
  atom O O 11 4.131 2.078 4.334
  atom O O 12 4.735 3.062 9.743
  atom O O 13 0.736 1.600 6.738
  atom O O 14 8.129 3.539 1.329
  atom O O 15 5.169 3.539 6.738
  atom O O 16 3.696 1.600 1.329
  atom O O 17 2.288 4.454 5.780
  atom O O 18 6.577 0.685 0.371
  atom O O 19 6.721 0.685 5.780
  atom O O 20 2.144 4.454 0.371
</atoms>
<magres>
  units ms ppm
  units efg au
  ms H 1 6.0995 0.4029 1.6328 0.7085 9.0495 -0.655 -0.5264 -0.7366 31.2407
  ms H 2 6.0995 0.4029 -1.6328 0.7085 9.0495 0.655 0.5264 0.7366 31.2407
  ms H 3 6.0995 -0.4029 1.6328 -0.7085 9.0495 0.655 -0.5264 0.7366 31.2407
  ms H 4 6.0995 -0.4029 -1.6328 -0.7085 9.0495 -0.655 0.5264 -0.7366 31.2407
  ms H 5 11.3653 -11.0884 3.6502 -13.6421 21.023 -4.1953 0.3618 -0.2857 10.6118
  ms H 6 11.3653 -11.0884 -3.6502 -13.6421 21.023 4.1953 -0.3618 0.2857 10.6118
  ms H 7 11.3653 11.0884 3.6502 13.6421 21.023 4.1953 0.3618 0.2857 10.6118
  ms H 8 11.3653 11.0884 -3.6502 13.6421 21.023 -4.1953 -0.3618 -0.2857 10.6118
  ms C 1 51.9363 71.6518 10.1029 69.566 -5.3265 -21.2387 4.7082 -14.3177 -63.8573
  ms C 2 51.9363 71.6518 -10.1029 69.566 -5.3265 21.2387 -4.7082 14.3177 -63.8573
  ms C 3 51.9363 -71.6518 10.1029 -69.566 -5.3265 21.2387 4.7082 14.3177 -63.8573
  ms C 4 51.9363 -71.6518 -10.1029 -69.566 -5.3265 -21.2387 -4.7082 -14.3177 -63.8573
  ms C 5 52.1695 67.4505 7.1395 63.726 0.4172 -22.2254 -27.7456 29.271 -92.7892
  ms C 6 52.1695 67.4505 -7.1395 63.726 0.4172 22.2254 27.7456 -29.271 -92.7892
  ms C 7 52.1695 -67.4505 7.1395 -63.726 0.4172 22.2254 -27.7456 -29.271 -92.7892
  ms C 8 52.1695 -67.4505 -7.1395 -63.726 0.4172 -22.2254 27.7456 29.271 -92.7892
  ms C 9 42.5958 53.5844 0.6615 51.5235 0.4206 -7.1599 -19.0251 21.2471 -84.8983
  ms C 10 42.5958 53.5844 -0.6615 51.5235 0.4206 7.1599 19.0251 -21.2471 -84.8983
  ms C 11 42.5958 -53.5844 0.6615 -51.5235 0.4206 7.1599 -19.0251 -21.2471 -84.8983
  ms C 12 42.5958 -53.5844 -0.6615 -51.5235 0.4206 -7.1599 19.0251 21.2471 -84.8983
  ms C 13 31.4469 76.4629 -7.3002 74.6574 -28.7387 6.2355 14.9651 -27.1131 -105.1709
  ms C 14 31.4469 76.4629 7.3002 74.6574 -28.7387 -6.2355 -14.9651 27.1131 -105.1709
  ms C 15 31.4469 -76.4629 -7.3002 -74.6574 -28.7387 -6.2355 14.9651 27.1131 -105.1709
  ms C 16 31.4469 -76.4629 7.3002 -74.6574 -28.7387 6.2355 -14.9651 -27.1131 -105.1709
  ms C 17 33.5395 80.3039 -14.1013 79.6934 -28.1704 17.0087 18.1149 -33.6173 -54.9504
  ms C 18 33.5395 80.3039 14.1013 79.6934 -28.1704 -17.0087 -18.1149 33.6173 -54.9504
  ms C 19 33.5395 -80.3039 -14.1013 -79.6934 -28.1704 -17.0087 18.1149 33.6173 -54.9504
  ms C 20 33.5395 -80.3039 14.1013 -79.6934 -28.1704 17.0087 -18.1149 -33.6173 -54.9504
  ms O 1 206.3268 165.3884 39.0061 158.2106 89.4296 -71.2755 22.2865 -49.1954 -40.1427
  ms O 2 206.3268 165.3884 -39.0061 158.2106 89.4296 71.2755 -22.2865 49.1954 -40.1427
  ms O 3 206.3268 -165.3884 39.0061 -158.2106 89.4296 71.2755 22.2865 49.1954 -40.1427
  ms O 4 206.3268 -165.3884 -39.0061 -158.2106 89.4296 -71.2755 -22.2865 -49.1954 -40.1427
  ms O 5 202.0245 159.3513 -40.1535 156.4529 78.2561 37.1013 -60.581 64.1846 -85.5223
  ms O 6 202.0245 159.3513 40.1535 156.4529 78.2561 -37.1013 60.581 -64.1846 -85.5223
  ms O 7 202.0245 -159.3513 -40.1535 -156.4529 78.2561 -37.1013 -60.581 -64.1846 -85.5223
  ms O 8 202.0245 -159.3513 40.1535 -156.4529 78.2561 37.1013 60.581 64.1846 -85.5223
  ms O 9 -15.2409 607.6466 -10.4639 602.4528 -516.8808 -9.1005 -67.7968 76.6634 -274.8789
  ms O 10 -15.2409 607.6466 10.4639 602.4528 -516.8808 9.1005 67.7968 -76.6634 -274.8789
  ms O 11 -15.2409 -607.6466 -10.4639 -602.4528 -516.8808 9.1005 -67.7968 -76.6634 -274.8789
  ms O 12 -15.2409 -607.6466 10.4639 -602.4528 -516.8808 -9.1005 67.7968 76.6634 -274.8789
  ms O 13 151.2463 291.0459 66.6674 289.6418 -82.1931 -122.0215 80.9528 -143.8473 -648.3017
  ms O 14 151.2463 291.0459 -66.6674 289.6418 -82.1931 122.0215 -80.9528 143.8473 -648.3017
  ms O 15 151.2463 -291.0459 66.6674 -289.6418 -82.1931 122.0215 80.9528 143.8473 -648.3017
  ms O 16 151.2463 -291.0459 -66.6674 -289.6418 -82.1931 -122.0215 -80.9528 -143.8473 -648.3017
  ms O 17 94.236 382.3022 -147.132 381.9691 -186.7071 189.8117 -90.2669 105.4026 -283.0294
  ms O 18 94.236 382.3022 147.132 381.9691 -186.7071 -189.8117 90.2669 -105.4026 -283.0294
  ms O 19 94.236 -382.3022 -147.132 -381.9691 -186.7071 -189.8117 -90.2669 -105.4026 -283.0294
  ms O 20 94.236 -382.3022 147.132 -381.9691 -186.7071 189.8117 90.2669 105.4026 -283.0294
  efg H 1 -0.0853 -0.0128 0.0189 -0.0128 -0.07 -0.0372 0.0189 -0.0372 0.1553
  efg H 2 -0.0853 -0.0128 -0.0189 -0.0128 -0.07 0.0372 -0.0189 0.0372 0.1553
  efg H 3 -0.0853 0.0128 0.0189 0.0128 -0.07 0.0372 0.0189 0.0372 0.1553
  efg H 4 -0.0853 0.0128 -0.0189 0.0128 -0.07 -0.0372 -0.0189 -0.0372 0.1553
  efg H 5 -0.0134 -0.1179 0.024 -0.1179 0.0808 -0.0329 0.024 -0.0329 -0.0674
  efg H 6 -0.0134 -0.1179 -0.024 -0.1179 0.0808 0.0329 -0.024 0.0329 -0.0674
  efg H 7 -0.0134 0.1179 0.024 0.1179 0.0808 0.0329 0.024 0.0329 -0.0674
  efg H 8 -0.0134 0.1179 -0.024 0.1179 0.0808 -0.0329 -0.024 -0.0329 -0.0674
  efg C 1 0.1974 0.2059 -0.1063 0.2059 0.0455 0.1302 -0.1063 0.1302 -0.2429
  efg C 2 0.1974 0.2059 0.1063 0.2059 0.0455 -0.1302 0.1063 -0.1302 -0.2429
  efg C 3 0.1974 -0.2059 -0.1063 -0.2059 0.0455 -0.1302 -0.1063 -0.1302 -0.2429
  efg C 4 0.1974 -0.2059 0.1063 -0.2059 0.0455 0.1302 0.1063 0.1302 -0.2429
  efg C 5 0.155 0.3311 0.041 0.3311 -0.1132 -0.0854 0.041 -0.0854 -0.0418
  efg C 6 0.155 0.3311 -0.041 0.3311 -0.1132 0.0854 -0.041 0.0854 -0.0418
  efg C 7 0.155 -0.3311 0.041 -0.3311 -0.1132 0.0854 0.041 0.0854 -0.0418
  efg C 8 0.155 -0.3311 -0.041 -0.3311 -0.1132 -0.0854 -0.041 -0.0854 -0.0418
  efg C 9 0.2224 0.3041 -0.0182 0.3041 -0.0243 0.0011 -0.0182 0.0011 -0.198
  efg C 10 0.2224 0.3041 0.0182 0.3041 -0.0243 -0.0011 0.0182 -0.0011 -0.198
  efg C 11 0.2224 -0.3041 -0.0182 -0.3041 -0.0243 -0.0011 -0.0182 -0.0011 -0.198
  efg C 12 0.2224 -0.3041 0.0182 -0.3041 -0.0243 0.0011 0.0182 0.0011 -0.198
  efg C 13 0.2574 0.3869 -0.0293 0.3869 -0.0403 0.0238 -0.0293 0.0238 -0.2171
  efg C 14 0.2574 0.3869 0.0293 0.3869 -0.0403 -0.0238 0.0293 -0.0238 -0.2171
  efg C 15 0.2574 -0.3869 -0.0293 -0.3869 -0.0403 -0.0238 -0.0293 -0.0238 -0.2171
  efg C 16 0.2574 -0.3869 0.0293 -0.3869 -0.0403 0.0238 0.0293 0.0238 -0.2171
  efg C 17 0.2398 0.3005 0.0184 0.3005 0.0059 -0.0538 0.0184 -0.0538 -0.2457
  efg C 18 0.2398 0.3005 -0.0184 0.3005 0.0059 0.0538 -0.0184 0.0538 -0.2457
  efg C 19 0.2398 -0.3005 0.0184 -0.3005 0.0059 0.0538 0.0184 0.0538 -0.2457
  efg C 20 0.2398 -0.3005 -0.0184 -0.3005 0.0059 -0.0538 -0.0184 -0.0538 -0.2457
  efg O 1 -0.3979 -0.2604 -0.5618 -0.2604 -0.1038 0.7865 -0.5618 0.7865 0.5016
  efg O 2 -0.3979 -0.2604 0.5618 -0.2604 -0.1038 -0.7865 0.5618 -0.7865 0.5016
  efg O 3 -0.3979 0.2604 -0.5618 0.2604 -0.1038 -0.7865 -0.5618 -0.7865 0.5016
  efg O 4 -0.3979 0.2604 0.5618 0.2604 -0.1038 0.7865 0.5618 0.7865 0.5016
  efg O 5 -0.3461 -0.1159 0.5461 -0.1159 -0.2837 -0.722 0.5461 -0.722 0.6298
  efg O 6 -0.3461 -0.1159 -0.5461 -0.1159 -0.2837 0.722 -0.5461 0.722 0.6298
  efg O 7 -0.3461 0.1159 0.5461 0.1159 -0.2837 0.722 0.5461 0.722 0.6298
  efg O 8 -0.3461 0.1159 -0.5461 0.1159 -0.2837 -0.722 -0.5461 -0.722 0.6298
  efg O 9 0.9659 0.1843 -0.0451 0.1843 0.8125 -0.0459 -0.0451 -0.0459 -1.7785
  efg O 10 0.9659 0.1843 0.0451 0.1843 0.8125 0.0459 0.0451 0.0459 -1.7785
  efg O 11 0.9659 -0.1843 -0.0451 -0.1843 0.8125 0.0459 -0.0451 0.0459 -1.7785
  efg O 12 0.9659 -0.1843 0.0451 -0.1843 0.8125 -0.0459 0.0451 -0.0459 -1.7785
  efg O 13 0.1271 0.9551 -0.4281 0.9551 -0.578 0.6053 -0.4281 0.6053 0.4509
  efg O 14 0.1271 0.9551 0.4281 0.9551 -0.578 -0.6053 0.4281 -0.6053 0.4509
  efg O 15 0.1271 -0.9551 -0.4281 -0.9551 -0.578 -0.6053 -0.4281 -0.6053 0.4509
  efg O 16 0.1271 -0.9551 0.4281 -0.9551 -0.578 0.6053 0.4281 0.6053 0.4509
  efg O 17 0.3858 0.281 0.6166 0.281 0.1034 -0.9457 0.6166 -0.9457 -0.4892
  efg O 18 0.3858 0.281 -0.6166 0.281 0.1034 0.9457 -0.6166 0.9457 -0.4892
  efg O 19 0.3858 -0.281 0.6166 -0.281 0.1034 0.9457 0.6166 0.9457 -0.4892
  efg O 20 0.3858 -0.281 -0.6166 -0.281 0.1034 -0.9457 -0.6166 -0.9457 -0.4892
</magres>