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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
CBV CBV '. ' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBV
#
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
CBV BR BR BR 0.000 0.000 0.000 0.000
CBV C5 C CR6 0.000 -1.766 0.051 0.674
CBV C4 C CR6 0.000 -2.050 0.712 1.888
CBV N4 N NH2 0.000 -1.043 1.335 2.589
CBV HN42 H H 0.000 -0.090 1.319 2.242
CBV HN41 H H 0.000 -1.244 1.814 3.460
CBV N3 N NRD6 0.000 -3.295 0.738 2.345
CBV C2 C CR6 0.000 -4.278 0.140 1.674
CBV O2 O O 0.000 -5.414 0.177 2.115
CBV C6 C CR16 0.000 -2.775 -0.558 0.008
CBV H6 H H 0.000 -2.580 -1.081 -0.920
CBV N1 N NR6 0.000 -4.039 -0.505 0.517
CBV "C1'" C CH1 0.000 -5.140 -1.153 -0.197
CBV "H1'" H H 0.000 -4.793 -1.541 -1.165
CBV "O4'" O O2 0.000 -6.230 -0.225 -0.391
CBV "C2'" C CH1 0.000 -5.737 -2.294 0.656
CBV "H2'" H H 0.000 -5.540 -2.119 1.723
CBV "O2'" O OH1 0.000 -5.211 -3.560 0.251
CBV "HO2'" H H 0.000 -5.642 -4.263 0.755
CBV "C3'" C CH1 0.000 -7.256 -2.221 0.368
CBV "H3'" H H 0.000 -7.813 -2.010 1.292
CBV "O3'" O OH1 0.000 -7.712 -3.437 -0.225
CBV "HO3'" H H 0.000 -7.619 -4.160 0.410
CBV "C4'" C CH1 0.000 -7.393 -1.048 -0.627
CBV "H4'" H H 0.000 -7.394 -1.421 -1.660
CBV "C5'" C CH2 0.000 -8.672 -0.254 -0.346
CBV "H5'1" H H 0.000 -8.623 0.171 0.658
CBV "H5'2" H H 0.000 -9.535 -0.920 -0.416
CBV "O5'" O O2 0.000 -8.800 0.797 -1.305
CBV P P P 0.000 -10.158 1.585 -0.951
CBV O3P O OP -0.666 -11.343 0.667 -1.157
CBV O1P O OP -0.666 -10.292 2.791 -1.856
CBV O2P O OP -0.666 -10.117 2.040 0.492
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
CBV BR n/a C5 START
CBV C5 BR C6 .
CBV C4 C5 N3 .
CBV N4 C4 HN41 .
CBV HN42 N4 . .
CBV HN41 N4 . .
CBV N3 C4 C2 .
CBV C2 N3 O2 .
CBV O2 C2 . .
CBV C6 C5 N1 .
CBV H6 C6 . .
CBV N1 C6 "C1'" .
CBV "C1'" N1 "C2'" .
CBV "H1'" "C1'" . .
CBV "O4'" "C1'" . .
CBV "C2'" "C1'" "C3'" .
CBV "H2'" "C2'" . .
CBV "O2'" "C2'" "HO2'" .
CBV "HO2'" "O2'" . .
CBV "C3'" "C2'" "C4'" .
CBV "H3'" "C3'" . .
CBV "O3'" "C3'" "HO3'" .
CBV "HO3'" "O3'" . .
CBV "C4'" "C3'" "C5'" .
CBV "H4'" "C4'" . .
CBV "C5'" "C4'" "O5'" .
CBV "H5'1" "C5'" . .
CBV "H5'2" "C5'" . .
CBV "O5'" "C5'" P .
CBV P "O5'" O2P .
CBV O3P P . .
CBV O1P P . .
CBV O2P P . END
CBV "C4'" "O4'" . ADD
CBV N1 C2 . 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
CBV O3P P deloc 1.510 0.020
CBV O1P P deloc 1.510 0.020
CBV O2P P deloc 1.510 0.020
CBV P "O5'" single 1.610 0.020
CBV "O5'" "C5'" single 1.426 0.020
CBV "C5'" "C4'" single 1.524 0.020
CBV "H5'1" "C5'" single 1.092 0.020
CBV "H5'2" "C5'" single 1.092 0.020
CBV "C4'" "O4'" single 1.426 0.020
CBV "C4'" "C3'" single 1.524 0.020
CBV "H4'" "C4'" single 1.099 0.020
CBV "O4'" "C1'" single 1.426 0.020
CBV "O3'" "C3'" single 1.432 0.020
CBV "C3'" "C2'" single 1.524 0.020
CBV "H3'" "C3'" single 1.099 0.020
CBV "HO3'" "O3'" single 0.967 0.020
CBV "O2'" "C2'" single 1.432 0.020
CBV "C2'" "C1'" single 1.524 0.020
CBV "H2'" "C2'" single 1.099 0.020
CBV "HO2'" "O2'" single 0.967 0.020
CBV "C1'" N1 single 1.465 0.020
CBV "H1'" "C1'" single 1.099 0.020
CBV N1 C2 single 1.410 0.020
CBV N1 C6 single 1.337 0.020
CBV O2 C2 double 1.250 0.020
CBV C2 N3 single 1.350 0.020
CBV N3 C4 double 1.350 0.020
CBV N4 C4 single 1.355 0.020
CBV C4 C5 single 1.487 0.020
CBV HN41 N4 single 1.010 0.020
CBV HN42 N4 single 1.010 0.020
CBV C6 C5 double 1.390 0.020
CBV C5 BR single 1.890 0.020
CBV H6 C6 single 1.083 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
CBV BR C5 C4 120.000 3.000
CBV BR C5 C6 120.000 3.000
CBV C4 C5 C6 120.000 3.000
CBV C5 C4 N4 120.000 3.000
CBV C5 C4 N3 120.000 3.000
CBV N4 C4 N3 120.000 3.000
CBV C4 N4 HN42 120.000 3.000
CBV C4 N4 HN41 120.000 3.000
CBV HN42 N4 HN41 120.000 3.000
CBV C4 N3 C2 120.000 3.000
CBV N3 C2 O2 120.000 3.000
CBV N3 C2 N1 120.000 3.000
CBV O2 C2 N1 120.000 3.000
CBV C5 C6 H6 120.000 3.000
CBV C5 C6 N1 120.000 3.000
CBV H6 C6 N1 120.000 3.000
CBV C6 N1 "C1'" 120.000 3.000
CBV C6 N1 C2 120.000 3.000
CBV "C1'" N1 C2 120.000 3.000
CBV N1 "C1'" "H1'" 109.470 3.000
CBV N1 "C1'" "O4'" 109.470 3.000
CBV N1 "C1'" "C2'" 109.470 3.000
CBV "H1'" "C1'" "O4'" 109.470 3.000
CBV "H1'" "C1'" "C2'" 108.340 3.000
CBV "O4'" "C1'" "C2'" 109.470 3.000
CBV "C1'" "O4'" "C4'" 111.800 3.000
CBV "C1'" "C2'" "H2'" 108.340 3.000
CBV "C1'" "C2'" "O2'" 109.470 3.000
CBV "C1'" "C2'" "C3'" 111.000 3.000
CBV "H2'" "C2'" "O2'" 109.470 3.000
CBV "H2'" "C2'" "C3'" 108.340 3.000
CBV "O2'" "C2'" "C3'" 109.470 3.000
CBV "C2'" "O2'" "HO2'" 109.470 3.000
CBV "C2'" "C3'" "H3'" 108.340 3.000
CBV "C2'" "C3'" "O3'" 109.470 3.000
CBV "C2'" "C3'" "C4'" 111.000 3.000
CBV "H3'" "C3'" "O3'" 109.470 3.000
CBV "H3'" "C3'" "C4'" 108.340 3.000
CBV "O3'" "C3'" "C4'" 109.470 3.000
CBV "C3'" "O3'" "HO3'" 109.470 3.000
CBV "C3'" "C4'" "H4'" 108.340 3.000
CBV "C3'" "C4'" "C5'" 111.000 3.000
CBV "C3'" "C4'" "O4'" 109.470 3.000
CBV "H4'" "C4'" "C5'" 108.340 3.000
CBV "H4'" "C4'" "O4'" 109.470 3.000
CBV "C5'" "C4'" "O4'" 109.470 3.000
CBV "C4'" "C5'" "H5'1" 109.470 3.000
CBV "C4'" "C5'" "H5'2" 109.470 3.000
CBV "C4'" "C5'" "O5'" 109.470 3.000
CBV "H5'1" "C5'" "H5'2" 107.900 3.000
CBV "H5'1" "C5'" "O5'" 109.470 3.000
CBV "H5'2" "C5'" "O5'" 109.470 3.000
CBV "C5'" "O5'" P 120.500 3.000
CBV "O5'" P O3P 108.200 3.000
CBV "O5'" P O1P 108.200 3.000
CBV "O5'" P O2P 108.200 3.000
CBV O3P P O1P 119.900 3.000
CBV O3P P O2P 119.900 3.000
CBV O1P P O2P 119.900 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
CBV CONST_1 BR C5 C4 N3 180.000 0.000 0
CBV CONST_2 C5 C4 N4 HN41 179.730 0.000 0
CBV CONST_3 C5 C4 N3 C2 0.000 0.000 0
CBV CONST_4 C4 N3 C2 O2 180.000 0.000 0
CBV CONST_5 BR C5 C6 N1 180.000 0.000 0
CBV CONST_6 C5 C6 N1 "C1'" 180.000 0.000 0
CBV CONST_7 C6 N1 C2 N3 0.000 0.000 0
CBV var_1 C6 N1 "C1'" "C2'" 116.497 20.000 1
CBV var_2 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
CBV var_3 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
CBV var_4 "C1'" "C2'" "O2'" "HO2'" -176.145 20.000 1
CBV var_5 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
CBV var_6 "C2'" "C3'" "O3'" "HO3'" 65.299 20.000 1
CBV var_7 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
CBV var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
CBV var_9 "C3'" "C4'" "C5'" "O5'" -178.114 20.000 3
CBV var_10 "C4'" "C5'" "O5'" P -179.993 20.000 1
CBV var_11 "C5'" "O5'" P O2P 55.014 20.000 1
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
CBV chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CBV chir_02 "C3'" "C4'" "O3'" "C2'" negativ
CBV chir_03 "C2'" "C3'" "O2'" "C1'" negativ
CBV chir_04 "C1'" "O4'" "C2'" N1 positiv
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
CBV plan-1 N1 0.020
CBV plan-1 "C1'" 0.020
CBV plan-1 C2 0.020
CBV plan-1 C6 0.020
CBV plan-1 N3 0.020
CBV plan-1 C4 0.020
CBV plan-1 C5 0.020
CBV plan-1 O2 0.020
CBV plan-1 N4 0.020
CBV plan-1 BR 0.020
CBV plan-1 H6 0.020
CBV plan-1 HN42 0.020
CBV plan-1 HN41 0.020
CBV plan-2 N4 0.020
CBV plan-2 C4 0.020
CBV plan-2 HN41 0.020
CBV plan-2 HN42 0.020
# ------------------------------------------------------
|
