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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
JW5 JW5 '. ' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JW5
#
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
JW5 O2P O OP -0.666 0.000 0.000 0.000
JW5 P P P 0.000 -1.123 -0.995 -0.195
JW5 O1P O OP -0.666 -1.265 -1.844 1.050
JW5 O3P O OP -0.666 -0.810 -1.884 -1.379
JW5 "O5'" O O2 0.000 -2.499 -0.204 -0.465
JW5 "C5'" C CH2 0.000 -3.119 0.636 0.509
JW5 "H5'1" H H 0.000 -2.435 1.443 0.781
JW5 "H5'2" H H 0.000 -3.357 0.047 1.398
JW5 "C4'" C CH1 0.000 -4.404 1.229 -0.071
JW5 "H4'" H H 0.000 -4.190 1.764 -1.007
JW5 "O4'" O O2 0.000 -5.380 0.190 -0.297
JW5 "C3'" C CH1 0.000 -5.068 2.178 0.951
JW5 "H3'" H H 0.000 -4.762 1.918 1.974
JW5 "O3'" O OH1 0.000 -4.738 3.538 0.659
JW5 H3T H H 0.000 -5.210 4.122 1.269
JW5 "C2'" C CH1 0.000 -6.582 1.936 0.760
JW5 "H2'" H H 0.000 -7.031 1.555 1.688
JW5 "O2'" O OH1 0.000 -7.233 3.138 0.345
JW5 "HO'2" H H 0.000 -7.178 3.794 1.053
JW5 "C1'" C CH1 0.000 -6.653 0.869 -0.354
JW5 "H1'" H H 0.000 -6.788 1.347 -1.334
JW5 N1 N NR6 0.000 -7.746 -0.071 -0.090
JW5 C2 C CR6 0.000 -7.722 -0.824 1.025
JW5 O2 O O 0.000 -6.793 -0.715 1.802
JW5 C6 C CR6 0.000 -8.778 -0.179 -0.982
JW5 C7 C CH2 0.000 -8.791 0.666 -2.231
JW5 H71 H H 0.000 -7.905 0.444 -2.830
JW5 H72 H H 0.000 -8.786 1.723 -1.955
JW5 O7 O OH1 0.000 -9.966 0.376 -2.990
JW5 HO7 H H 0.000 -9.975 0.918 -3.791
JW5 C5 C CR16 0.000 -9.787 -1.042 -0.737
JW5 H5 H H 0.000 -10.611 -1.134 -1.433
JW5 C4 C CR6 0.000 -9.752 -1.824 0.442
JW5 O4 O O 0.000 -10.651 -2.608 0.686
JW5 N3 N NR16 0.000 -8.716 -1.691 1.295
JW5 HN3 H H 0.000 -8.684 -2.262 2.164
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
JW5 O2P n/a P START
JW5 P O2P "O5'" .
JW5 O1P P . .
JW5 O3P P . .
JW5 "O5'" P "C5'" .
JW5 "C5'" "O5'" "C4'" .
JW5 "H5'1" "C5'" . .
JW5 "H5'2" "C5'" . .
JW5 "C4'" "C5'" "C3'" .
JW5 "H4'" "C4'" . .
JW5 "O4'" "C4'" . .
JW5 "C3'" "C4'" "C2'" .
JW5 "H3'" "C3'" . .
JW5 "O3'" "C3'" H3T .
JW5 H3T "O3'" . .
JW5 "C2'" "C3'" "C1'" .
JW5 "H2'" "C2'" . .
JW5 "O2'" "C2'" "HO'2" .
JW5 "HO'2" "O2'" . .
JW5 "C1'" "C2'" N1 .
JW5 "H1'" "C1'" . .
JW5 N1 "C1'" C6 .
JW5 C2 N1 O2 .
JW5 O2 C2 . .
JW5 C6 N1 C5 .
JW5 C7 C6 O7 .
JW5 H71 C7 . .
JW5 H72 C7 . .
JW5 O7 C7 HO7 .
JW5 HO7 O7 . .
JW5 C5 C6 C4 .
JW5 H5 C5 . .
JW5 C4 C5 N3 .
JW5 O4 C4 . .
JW5 N3 C4 HN3 .
JW5 HN3 N3 . END
JW5 C2 N3 . ADD
JW5 "C1'" "O4'" . 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
JW5 O2 C2 double 1.250 0.020
JW5 C2 N1 single 1.410 0.020
JW5 C2 N3 single 1.337 0.020
JW5 N3 C4 single 1.337 0.020
JW5 HN3 N3 single 1.040 0.020
JW5 C4 C5 single 1.390 0.020
JW5 O4 C4 double 1.250 0.020
JW5 C5 C6 double 1.390 0.020
JW5 H5 C5 single 1.083 0.020
JW5 C7 C6 single 1.511 0.020
JW5 C6 N1 single 1.410 0.020
JW5 O7 C7 single 1.432 0.020
JW5 H71 C7 single 1.092 0.020
JW5 H72 C7 single 1.092 0.020
JW5 HO7 O7 single 0.967 0.020
JW5 N1 "C1'" single 1.465 0.020
JW5 "C1'" "O4'" single 1.426 0.020
JW5 "C1'" "C2'" single 1.524 0.020
JW5 "H1'" "C1'" single 1.099 0.020
JW5 "O4'" "C4'" single 1.426 0.020
JW5 "O2'" "C2'" single 1.432 0.020
JW5 "C2'" "C3'" single 1.524 0.020
JW5 "H2'" "C2'" single 1.099 0.020
JW5 "HO'2" "O2'" single 0.967 0.020
JW5 "O3'" "C3'" single 1.432 0.020
JW5 "C3'" "C4'" single 1.524 0.020
JW5 "H3'" "C3'" single 1.099 0.020
JW5 H3T "O3'" single 0.967 0.020
JW5 "C4'" "C5'" single 1.524 0.020
JW5 "H4'" "C4'" single 1.099 0.020
JW5 "C5'" "O5'" single 1.426 0.020
JW5 "H5'1" "C5'" single 1.092 0.020
JW5 "H5'2" "C5'" single 1.092 0.020
JW5 "O5'" P single 1.610 0.020
JW5 O3P P deloc 1.510 0.020
JW5 P O2P deloc 1.510 0.020
JW5 O1P P 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
JW5 O2P P O1P 119.900 3.000
JW5 O2P P O3P 119.900 3.000
JW5 O2P P "O5'" 108.200 3.000
JW5 O1P P O3P 119.900 3.000
JW5 O1P P "O5'" 108.200 3.000
JW5 O3P P "O5'" 108.200 3.000
JW5 P "O5'" "C5'" 120.500 3.000
JW5 "O5'" "C5'" "H5'1" 109.470 3.000
JW5 "O5'" "C5'" "H5'2" 109.470 3.000
JW5 "O5'" "C5'" "C4'" 109.470 3.000
JW5 "H5'1" "C5'" "H5'2" 107.900 3.000
JW5 "H5'1" "C5'" "C4'" 109.470 3.000
JW5 "H5'2" "C5'" "C4'" 109.470 3.000
JW5 "C5'" "C4'" "H4'" 108.340 3.000
JW5 "C5'" "C4'" "O4'" 109.470 3.000
JW5 "C5'" "C4'" "C3'" 111.000 3.000
JW5 "H4'" "C4'" "O4'" 109.470 3.000
JW5 "H4'" "C4'" "C3'" 108.340 3.000
JW5 "O4'" "C4'" "C3'" 109.470 3.000
JW5 "C4'" "O4'" "C1'" 111.800 3.000
JW5 "C4'" "C3'" "H3'" 108.340 3.000
JW5 "C4'" "C3'" "O3'" 109.470 3.000
JW5 "C4'" "C3'" "C2'" 111.000 3.000
JW5 "H3'" "C3'" "O3'" 109.470 3.000
JW5 "H3'" "C3'" "C2'" 108.340 3.000
JW5 "O3'" "C3'" "C2'" 109.470 3.000
JW5 "C3'" "O3'" H3T 109.470 3.000
JW5 "C3'" "C2'" "H2'" 108.340 3.000
JW5 "C3'" "C2'" "O2'" 109.470 3.000
JW5 "C3'" "C2'" "C1'" 111.000 3.000
JW5 "H2'" "C2'" "O2'" 109.470 3.000
JW5 "H2'" "C2'" "C1'" 108.340 3.000
JW5 "O2'" "C2'" "C1'" 109.470 3.000
JW5 "C2'" "O2'" "HO'2" 109.470 3.000
JW5 "C2'" "C1'" "H1'" 108.340 3.000
JW5 "C2'" "C1'" N1 109.470 3.000
JW5 "C2'" "C1'" "O4'" 109.470 3.000
JW5 "H1'" "C1'" N1 109.470 3.000
JW5 "H1'" "C1'" "O4'" 109.470 3.000
JW5 N1 "C1'" "O4'" 109.470 3.000
JW5 "C1'" N1 C2 120.000 3.000
JW5 "C1'" N1 C6 120.000 3.000
JW5 C2 N1 C6 120.000 3.000
JW5 N1 C2 O2 120.000 3.000
JW5 N1 C2 N3 120.000 3.000
JW5 O2 C2 N3 120.000 3.000
JW5 N1 C6 C7 120.000 3.000
JW5 N1 C6 C5 120.000 3.000
JW5 C7 C6 C5 120.000 3.000
JW5 C6 C7 H71 109.470 3.000
JW5 C6 C7 H72 109.470 3.000
JW5 C6 C7 O7 109.500 3.000
JW5 H71 C7 H72 107.900 3.000
JW5 H71 C7 O7 109.470 3.000
JW5 H72 C7 O7 109.470 3.000
JW5 C7 O7 HO7 109.470 3.000
JW5 C6 C5 H5 120.000 3.000
JW5 C6 C5 C4 120.000 3.000
JW5 H5 C5 C4 120.000 3.000
JW5 C5 C4 O4 120.000 3.000
JW5 C5 C4 N3 120.000 3.000
JW5 O4 C4 N3 120.000 3.000
JW5 C4 N3 HN3 120.000 3.000
JW5 C4 N3 C2 120.000 3.000
JW5 HN3 N3 C2 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
JW5 var_1 O2P P "O5'" "C5'" -64.970 20.000 1
JW5 var_2 P "O5'" "C5'" "C4'" -179.996 20.000 1
JW5 var_3 "O5'" "C5'" "C4'" "C3'" -178.193 20.000 3
JW5 var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
JW5 var_5 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
JW5 var_6 "C4'" "C3'" "O3'" H3T 176.083 20.000 1
JW5 var_7 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
JW5 var_8 "C3'" "C2'" "O2'" "HO'2" -65.303 20.000 1
JW5 var_9 "C3'" "C2'" "C1'" N1 150.000 20.000 3
JW5 var_10 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
JW5 var_11 "C2'" "C1'" N1 C6 118.370 20.000 1
JW5 CONST_1 "C1'" N1 C2 O2 0.000 0.000 0
JW5 CONST_2 N1 C2 N3 C4 0.000 0.000 0
JW5 CONST_3 "C1'" N1 C6 C5 180.000 0.000 0
JW5 var_12 N1 C6 C7 O7 -179.748 20.000 2
JW5 var_13 C6 C7 O7 HO7 179.994 20.000 1
JW5 CONST_4 N1 C6 C5 C4 0.000 0.000 0
JW5 CONST_5 C6 C5 C4 N3 0.000 0.000 0
JW5 CONST_6 C5 C4 N3 C2 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
JW5 chir_01 "C1'" N1 "O4'" "C2'" positiv
JW5 chir_02 "C2'" "C1'" "O2'" "C3'" positiv
JW5 chir_03 "C3'" "C2'" "O3'" "C4'" positiv
JW5 chir_04 "C4'" "O4'" "C3'" "C5'" negativ
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
JW5 plan-1 C2 0.020
JW5 plan-1 O2 0.020
JW5 plan-1 N3 0.020
JW5 plan-1 N1 0.020
JW5 plan-1 C4 0.020
JW5 plan-1 C5 0.020
JW5 plan-1 C6 0.020
JW5 plan-1 HN3 0.020
JW5 plan-1 O4 0.020
JW5 plan-1 H5 0.020
JW5 plan-1 C7 0.020
JW5 plan-1 "C1'" 0.020
# ------------------------------------------------------
|
