forked from comp-chem/NWChem-C
103 lines
4.3 KiB
GLSL
103 lines
4.3 KiB
GLSL
# This is an automatically generated fragment file
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# Atom types and connectivity were derived from coordinates
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# Atomic partial charges are obtained from HF 6-31g*
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# followed by RESP charge fitting. Charges of equivalent
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# atoms are averaged
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#
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# GTP : Guanosine triphosphate
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#
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# Prepared by T.P.Straatsma 7/16/99
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#
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$GTP
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44 1 1 0
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GTP
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1 PG P 0 0 0 1 1 1.164170 0.000000
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2 O1G O2 0 0 0 1 1 -0.945487 0.000000
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3 O2G O2 0 0 0 1 1 -0.945487 0.000000
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4 O3G O2 0 0 0 1 1 -0.945487 0.000000
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5 PB P 0 0 0 1 1 1.240313 0.000000
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6 O1B O2 0 0 0 1 1 -0.832996 0.000000
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7 O2B O2 0 0 0 1 1 -0.832996 0.000000
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8 O3B OS 0 0 0 1 1 -0.563773 0.000000
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9 O3A OS 0 0 0 1 1 -0.420057 0.000000
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10 PA P 0 0 0 1 1 1.145727 0.000000
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11 O2A O2 0 0 0 1 1 -0.834828 0.000000
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12 O1A O2 0 0 0 1 1 -0.834828 0.000000
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13 O5* OS 0 0 0 1 1 -0.473116 0.000000
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14 C5* CT 0 0 0 1 1 0.012341 0.000000
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152H5* H1 0 0 0 1 1 0.107078 0.000000
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163H5* H1 0 0 0 1 1 0.107078 0.000000
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17 C4* CT 0 0 0 1 1 0.003260 0.000000
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18 H4* H1 0 0 0 1 1 0.058872 0.000000
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19 O4* OS 0 0 0 1 1 -0.395391 0.000000
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20 C3* CT 0 0 0 1 1 0.503736 0.000000
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21 H3* H1 0 0 0 1 1 0.024579 0.000000
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22 O3* OH 0 0 0 1 1 -0.757441 0.000000
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23 HO3 HO 0 0 0 1 1 0.386486 0.000000
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24 C2* CT 0 0 0 1 1 0.136824 0.000000
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25 H2* H1 0 0 0 1 1 0.141068 0.000000
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26 O2* OH 0 0 0 1 1 -0.687513 0.000000
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27 HO2 HO 0 0 0 1 1 0.405987 0.000000
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28 C1* CT 0 0 0 1 1 0.119399 0.000000
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29 H1* H2 0 0 0 1 1 0.098283 0.000000
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30 N9 N* 0 5 0 1 1 -0.065470 0.000000
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31 C8 CK 0 5 0 1 1 0.242292 0.000000
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32 H8 H5 0 0 0 1 1 0.173702 0.000000
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33 N7 NB 0 5 0 1 1 -0.574845 0.000000
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34 C5 CB 0 11 0 1 1 0.199400 0.000000
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35 C6 C 0 6 0 1 1 0.463943 0.000000
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36 O6 O 0 0 0 1 1 -0.629076 0.000000
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37 N1 NA 0 6 0 1 1 -0.474598 0.000000
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38 H1 H 0 0 0 1 1 0.320504 0.000000
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39 C2 CA 0 6 0 1 1 0.821481 0.000000
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402H2 H 0 0 0 1 1 0.446858 0.000000
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413H2 H 0 0 0 1 1 0.446858 0.000000
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42 N2 N2 0 1 0 1 1 -1.111040 0.000000
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43 N3 NC 0 6 0 1 1 -0.626706 0.000000
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44 C4 CB 0 11 0 1 1 0.180896 0.000000
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1 2
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1 3
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1 4
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1 8
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5 6
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5 7
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5 8
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5 9
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9 10
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10 11
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10 12
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10 13
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13 14
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14 15
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14 16
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14 17
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17 18
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17 19
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17 20
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19 28
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20 21
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20 22
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20 24
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22 23
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24 25
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24 26
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24 28
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26 27
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28 29
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28 30
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30 31
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30 44
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31 32
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31 33
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33 34
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34 35
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34 44
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35 36
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35 37
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37 38
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37 39
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39 42
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39 43
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40 42
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41 42
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43 44
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