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top_amp.inp
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RESI AMP -2.00 ! adenosine monophosphate, jpb
! atom names correspond to pdb nomenclature
! modified from the top_all27 ADP
GROUP
ATOM C4' CN7 0.16 ! H61 H62
ATOM H4' HN7 0.09 ! \ /
ATOM O4' ON6B -0.50 ! N6
ATOM C1' CN7B 0.16 ! |
ATOM H1' HN7 0.09 ! C6
GROUP ! // \
ATOM C5 CN5 0.28 ! N1 C5--N7\\
ATOM N7 NN4 -0.71 ! | || C8-H8
ATOM C8 CN4 0.34 ! C2 C4--N9/
ATOM H8 HN3 0.12 ! / \\ / \
ATOM N9 NN2 -0.05 ! H2 N3 \
! \
ATOM N1 NN3A -0.74 ! \
ATOM C2 CN4 0.50 ! \
ATOM H2 HN3 0.13 ! O1A H5' H4' O4' \
ATOM N3 NN3A -0.75 ! | | \ / \ \
ATOM C4 CN5 0.43 ! O3A--PA-O5'-C5'---C4' C1'
ATOM C6 CN2 0.46 ! | | \ / \
! O2A H5'' C3'--C2' H1'
ATOM N6 NN1 -0.77 ! / \ / \
ATOM H61 HN1 0.38 ! O3' H3' O2' H2''
ATOM H62 HN1 0.38 ! | |
GROUP ! H3T H2'
ATOM C2' CN7B 0.14 !
ATOM H2'' HN7 0.09
ATOM O2' ON5 -0.66
ATOM H2' HN5 0.43
GROUP
ATOM C3' CN7 0.14
ATOM H3' HN7 0.09
ATOM O3' ON5 -0.66
ATOM H3T HN5 0.43
GROUP
ATOM C5' CN8B -0.08
ATOM H5' HN8 0.09
ATOM H5'' HN8 0.09
ATOM O5' ON2 -0.62
ATOM PA P 1.10
ATOM O1A ON3 -0.86
ATOM O2A ON3 -0.86
ATOM O3A ON3 -0.86
BOND O3A PA
BOND PA O1A PA O2A PA O5' O3' H3T
BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1'
BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3
BOND C2 N1 C6 N6
BOND N6 H61 N6 H62 C6 C5 C5 N7
BOND C2' C3' C2' O2' O2' H2' C3' O3'
BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5'
BOND C5' H5'' C8 H8 C2 H2
DOUBLE N1 C6 N3 C2 C4 C5 N7 C8
IMPR N6 C6 H61 H62 C6 N1 C5 N6
DONO H61 N6
DONO H62 N6
DONO H2' O2'
ACCE N3
ACCE N7
ACCE N1
ACCE O1A PA
ACCE O2A PA
ACCE O2'
ACCE O3'
ACCE O4'
ACCE O5'
ACCE O3A
IC C5' O5' PA O1A 0.0000 000.00 60.0 000.00 0.0000
IC C5' O5' PA O2A 0.0000 000.00 -60.0 000.00 0.0000
IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160
IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284
IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212
IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386
IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160
IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212
IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251
IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896
IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703
IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367
IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312
IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382
IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0
IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0
IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0
IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342
IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337
IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01
IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01
IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337
IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01
IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01
IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0
IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0
IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212
IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284
IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0
IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0
IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0
IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0
IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0
IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0
PATC FIRS NONE LAST NONE