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ligand_out.xbgf
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ligand_out.xbgf
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BIOGRF 332
REMARK NATOM 15
FORCEFIELD DREIDING
FORMAT ATOM (a6,1x,i6,1x,a5,1x,a4,1x,a1,1x,i5,3f10.5,1x,a5,i3,i2,1x,f8.5,1x,f6.3,1x,f6.3,1x,i3,1x,a4)
ATOM 1 C1 IBP X 3960 -24.96100 9.67900 -9.96000 0 0 0.44800 0.200 1.000 6 PARA
ATOM 2 C2 IBP X 3960 -19.93600 5.67400 -9.86400 0 0 -0.10000 0.200 1.000 6 PARA
ATOM 3 C3 IBP X 3960 -19.47600 4.29700 -9.43900 0 0 -0.65400 0.200 1.000 6 PARA
ATOM 4 C4 IBP X 3960 -19.46300 4.20700 -7.91400 0 0 0.42300 0.200 1.000 6 PARA
ATOM 5 C5 IBP X 3960 -20.31700 3.19100 -10.06500 0 0 0.37300 0.200 1.000 6 PARA
ATOM 6 C6 IBP X 3960 -24.91700 8.41000 -10.77300 0 0 -0.51100 0.200 1.000 6 PARA
ATOM 7 C7 IBP X 3960 -24.95000 8.76700 -12.25300 0 0 0.21200 0.200 1.000 6 PARA
ATOM 8 C8 IBP X 3960 -23.68100 7.63400 -10.50100 0 0 0.47400 0.200 1.000 6 PARA
ATOM 9 C9 IBP X 3960 -23.70800 6.33500 -9.99400 0 0 -0.13000 0.200 1.000 6 PARA
ATOM 10 C10 IBP X 3960 -22.51700 5.63600 -9.75500 0 0 -0.06800 0.200 1.000 6 PARA
ATOM 11 C11 IBP X 3960 -21.29600 6.24700 -10.04100 0 0 0.20900 0.200 1.000 6 PARA
ATOM 12 C12 IBP X 3960 -21.28700 7.53300 -10.55000 0 0 -0.08800 0.200 1.000 6 PARA
ATOM 13 C13 IBP X 3960 -22.46100 8.22200 -10.78400 0 0 -0.12500 0.200 1.000 6 PARA
ATOM 14 O1 IBP X 3960 -25.88000 10.47200 -10.10400 0 0 -0.23200 0.200 1.000 8 PARA
ATOM 15 O2 IBP X 3960 -24.08000 9.93800 -9.15400 0 0 -0.23200 0.200 1.000 8 PARA
FORMAT CONECT (a6,14i6)
FORMAT ORDER (a6,i6,13f6.3)
CONECT 1 6 14 15
ORDER 1 1.000 1.000 1.000
CONECT 2 3 11
ORDER 2 1.000 1.000
CONECT 3 2 4 5
ORDER 3 1.000 1.000 1.000
CONECT 4 3
ORDER 4 1.000
CONECT 5 3
ORDER 5 1.000
CONECT 6 1 7 8
ORDER 6 1.000 1.000 1.000
CONECT 7 6
ORDER 7 1.000
CONECT 8 6 9 13
ORDER 8 1.000 1.000 1.000
CONECT 9 8 10
ORDER 9 1.000 1.000
CONECT 10 9 11
ORDER 10 1.000 1.000
CONECT 11 2 10 12
ORDER 11 1.000 1.000 1.000
CONECT 12 11 13
ORDER 12 1.000 1.000
CONECT 13 8 12
ORDER 13 1.000 1.000
CONECT 14 1
ORDER 14 1.000
CONECT 15 1
ORDER 15 1.000
END