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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
AVP AVP 'ACYCLOVIR TRIPHOSPHATE ' non-polymer 38 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AVP
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
AVP O3G O OP -0.666 0.000 0.000 0.000
AVP PG P P 0.000 -0.258 1.458 0.309
AVP O1G O OP -0.666 0.503 2.323 -0.671
AVP O2G O OP -0.666 0.207 1.764 1.716
AVP O3B O O2 0.000 -1.833 1.763 0.186
AVP PB P P 0.000 -2.576 0.812 1.251
AVP O1B O OP -0.500 -2.288 -0.607 0.934
AVP O2B O OP -0.500 -2.086 1.123 2.616
AVP O3A O O2 0.000 -4.165 1.067 1.181
AVP PA P P 0.000 -4.842 0.090 2.267
AVP O1A O OP -0.500 -4.316 0.411 3.616
AVP O2A O OP -0.500 -4.518 -1.318 1.933
AVP "O5'" O O2 0.000 -6.438 0.292 2.250
AVP "C5'" C CH2 0.000 -6.976 -0.597 3.230
AVP "H'51" H H 0.000 -6.563 -0.351 4.210
AVP "H'52" H H 0.000 -6.712 -1.625 2.972
AVP "C4'" C CH2 0.000 -8.499 -0.454 3.266
AVP "H'41" H H 0.000 -8.761 0.574 3.525
AVP "H'42" H H 0.000 -8.911 -1.134 4.015
AVP "O4'" O O2 0.000 -9.039 -0.775 1.981
AVP "C1'" C CH2 0.000 -10.456 -0.625 2.079
AVP "H'11" H H 0.000 -10.694 0.405 2.354
AVP "H'12" H H 0.000 -10.841 -1.303 2.842
AVP N9 N NR5 0.000 -11.071 -0.940 0.787
AVP C8 C CR15 0.000 -10.415 -1.324 -0.345
AVP HC81 H H 0.000 -9.343 -1.444 -0.434
AVP N7 N NRD5 0.000 -11.272 -1.525 -1.304
AVP C5 C CR56 0.000 -12.524 -1.283 -0.845
AVP C4 C CR56 0.000 -12.408 -0.908 0.498
AVP C6 C CR6 0.000 -13.813 -1.337 -1.425
AVP O6 O O 0.000 -13.961 -1.660 -2.591
AVP N1 N NR16 0.000 -14.877 -1.028 -0.651
AVP HN11 H H 0.000 -15.837 -1.069 -1.051
AVP C2 C CR6 0.000 -14.700 -0.664 0.650
AVP N3 N NRD6 0.000 -13.508 -0.610 1.199
AVP N2 N NH2 0.000 -15.799 -0.349 1.408
AVP HN22 H H 0.000 -16.727 -0.384 1.003
AVP HN21 H H 0.000 -15.689 -0.080 2.379
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
AVP O3G n/a PG START
AVP PG O3G O3B .
AVP O1G PG . .
AVP O2G PG . .
AVP O3B PG PB .
AVP PB O3B O3A .
AVP O1B PB . .
AVP O2B PB . .
AVP O3A PB PA .
AVP PA O3A "O5'" .
AVP O1A PA . .
AVP O2A PA . .
AVP "O5'" PA "C5'" .
AVP "C5'" "O5'" "C4'" .
AVP "H'51" "C5'" . .
AVP "H'52" "C5'" . .
AVP "C4'" "C5'" "O4'" .
AVP "H'41" "C4'" . .
AVP "H'42" "C4'" . .
AVP "O4'" "C4'" "C1'" .
AVP "C1'" "O4'" N9 .
AVP "H'11" "C1'" . .
AVP "H'12" "C1'" . .
AVP N9 "C1'" C8 .
AVP C8 N9 N7 .
AVP HC81 C8 . .
AVP N7 C8 C5 .
AVP C5 N7 C6 .
AVP C4 C5 . .
AVP C6 C5 N1 .
AVP O6 C6 . .
AVP N1 C6 C2 .
AVP HN11 N1 . .
AVP C2 N1 N2 .
AVP N3 C2 . .
AVP N2 C2 HN21 .
AVP HN22 N2 . .
AVP HN21 N2 . END
AVP N9 C4 . ADD
AVP C4 N3 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
AVP O1A PA deloc 1.510 0.020
AVP O2A PA deloc 1.510 0.020
AVP "O5'" PA single 1.610 0.020
AVP PA O3A single 1.610 0.020
AVP "C5'" "O5'" single 1.426 0.020
AVP "C4'" "C5'" single 1.524 0.020
AVP "H'51" "C5'" single 1.092 0.020
AVP "H'52" "C5'" single 1.092 0.020
AVP "O4'" "C4'" single 1.426 0.020
AVP "H'41" "C4'" single 1.092 0.020
AVP "H'42" "C4'" single 1.092 0.020
AVP "C1'" "O4'" single 1.426 0.020
AVP N9 "C1'" single 1.462 0.020
AVP "H'11" "C1'" single 1.092 0.020
AVP "H'12" "C1'" single 1.092 0.020
AVP N9 C4 single 1.337 0.020
AVP C8 N9 single 1.337 0.020
AVP C4 N3 single 1.355 0.020
AVP C4 C5 double 1.490 0.020
AVP N3 C2 double 1.350 0.020
AVP N2 C2 single 1.355 0.020
AVP C2 N1 single 1.337 0.020
AVP HN21 N2 single 1.010 0.020
AVP HN22 N2 single 1.010 0.020
AVP N1 C6 single 1.337 0.020
AVP HN11 N1 single 1.040 0.020
AVP O6 C6 double 1.250 0.020
AVP C6 C5 single 1.490 0.020
AVP C5 N7 single 1.350 0.020
AVP N7 C8 double 1.350 0.020
AVP HC81 C8 single 1.083 0.020
AVP O3A PB single 1.610 0.020
AVP O1B PB deloc 1.510 0.020
AVP O2B PB deloc 1.510 0.020
AVP PB O3B single 1.610 0.020
AVP O3B PG single 1.610 0.020
AVP O1G PG deloc 1.510 0.020
AVP O2G PG deloc 1.510 0.020
AVP PG O3G deloc 1.510 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
AVP O3G PG O1G 119.900 3.000
AVP O3G PG O2G 119.900 3.000
AVP O3G PG O3B 108.200 3.000
AVP O1G PG O2G 119.900 3.000
AVP O1G PG O3B 108.200 3.000
AVP O2G PG O3B 108.200 3.000
AVP PG O3B PB 120.500 3.000
AVP O3B PB O1B 108.200 3.000
AVP O3B PB O2B 108.200 3.000
AVP O3B PB O3A 102.600 3.000
AVP O1B PB O2B 119.900 3.000
AVP O1B PB O3A 108.200 3.000
AVP O2B PB O3A 108.200 3.000
AVP PB O3A PA 120.500 3.000
AVP O3A PA O1A 108.200 3.000
AVP O3A PA O2A 108.200 3.000
AVP O3A PA "O5'" 102.600 3.000
AVP O1A PA O2A 119.900 3.000
AVP O1A PA "O5'" 108.200 3.000
AVP O2A PA "O5'" 108.200 3.000
AVP PA "O5'" "C5'" 120.500 3.000
AVP "O5'" "C5'" "H'51" 109.470 3.000
AVP "O5'" "C5'" "H'52" 109.470 3.000
AVP "O5'" "C5'" "C4'" 109.470 3.000
AVP "H'51" "C5'" "H'52" 107.900 3.000
AVP "H'51" "C5'" "C4'" 109.470 3.000
AVP "H'52" "C5'" "C4'" 109.470 3.000
AVP "C5'" "C4'" "H'41" 109.470 3.000
AVP "C5'" "C4'" "H'42" 109.470 3.000
AVP "C5'" "C4'" "O4'" 109.470 3.000
AVP "H'41" "C4'" "H'42" 107.900 3.000
AVP "H'41" "C4'" "O4'" 109.470 3.000
AVP "H'42" "C4'" "O4'" 109.470 3.000
AVP "C4'" "O4'" "C1'" 111.800 3.000
AVP "O4'" "C1'" "H'11" 109.470 3.000
AVP "O4'" "C1'" "H'12" 109.470 3.000
AVP "O4'" "C1'" N9 109.500 3.000
AVP "H'11" "C1'" "H'12" 107.900 3.000
AVP "H'11" "C1'" N9 109.500 3.000
AVP "H'12" "C1'" N9 109.500 3.000
AVP "C1'" N9 C8 126.000 3.000
AVP "C1'" N9 C4 126.000 3.000
AVP C8 N9 C4 108.000 3.000
AVP N9 C8 HC81 126.000 3.000
AVP N9 C8 N7 108.000 3.000
AVP HC81 C8 N7 126.000 3.000
AVP C8 N7 C5 108.000 3.000
AVP N7 C5 C4 108.000 3.000
AVP N7 C5 C6 132.000 3.000
AVP C4 C5 C6 120.000 3.000
AVP C5 C4 N9 108.000 3.000
AVP C5 C4 N3 120.000 3.000
AVP N9 C4 N3 132.000 3.000
AVP C5 C6 O6 120.000 3.000
AVP C5 C6 N1 120.000 3.000
AVP O6 C6 N1 120.000 3.000
AVP C6 N1 HN11 120.000 3.000
AVP C6 N1 C2 120.000 3.000
AVP HN11 N1 C2 120.000 3.000
AVP N1 C2 N3 120.000 3.000
AVP N1 C2 N2 120.000 3.000
AVP N3 C2 N2 120.000 3.000
AVP C2 N3 C4 120.000 3.000
AVP C2 N2 HN22 120.000 3.000
AVP C2 N2 HN21 120.000 3.000
AVP HN22 N2 HN21 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
AVP var_1 O3G PG O3B PB 59.958 20.000 1
AVP var_2 PG O3B PB O3A 179.983 20.000 1
AVP var_3 O3B PB O3A PA -179.976 20.000 1
AVP var_4 PB O3A PA "O5'" -179.925 20.000 1
AVP var_5 O3A PA "O5'" "C5'" -179.954 20.000 1
AVP var_6 PA "O5'" "C5'" "C4'" 179.948 20.000 1
AVP var_7 "O5'" "C5'" "C4'" "O4'" 59.921 20.000 3
AVP var_8 "C5'" "C4'" "O4'" "C1'" 179.944 20.000 1
AVP var_9 "C4'" "O4'" "C1'" N9 179.972 20.000 1
AVP var_10 "O4'" "C1'" N9 C8 0.179 20.000 1
AVP CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
AVP CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
AVP CONST_3 N9 C8 N7 C5 0.000 0.000 0
AVP CONST_4 C8 N7 C5 C6 180.000 0.000 0
AVP CONST_5 N7 C5 C4 N9 0.000 0.000 0
AVP CONST_6 C5 C4 N3 C2 0.000 0.000 0
AVP CONST_7 N7 C5 C6 N1 180.000 0.000 0
AVP CONST_8 C5 C6 N1 C2 0.000 0.000 0
AVP CONST_9 C6 N1 C2 N2 180.000 0.000 0
AVP CONST_10 N1 C2 N3 C4 0.000 0.000 0
AVP CONST_11 N1 C2 N2 HN21 179.721 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
AVP plan-1 N9 0.020
AVP plan-1 "C1'" 0.020
AVP plan-1 C4 0.020
AVP plan-1 C8 0.020
AVP plan-1 N7 0.020
AVP plan-1 N3 0.020
AVP plan-1 C5 0.020
AVP plan-1 C2 0.020
AVP plan-1 N1 0.020
AVP plan-1 C6 0.020
AVP plan-1 N2 0.020
AVP plan-1 HN11 0.020
AVP plan-1 O6 0.020
AVP plan-1 HC81 0.020
AVP plan-1 HN22 0.020
AVP plan-1 HN21 0.020
AVP plan-2 N2 0.020
AVP plan-2 C2 0.020
AVP plan-2 HN21 0.020
AVP plan-2 HN22 0.020
# ------------------------------------------------------
|
