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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
HC4 HC4 '. ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HC4
#
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
HC4 O2 O OC -0.500 0.000 0.000 0.000
HC4 C1 C C 0.000 -1.155 0.002 0.480
HC4 O1 O OC -0.500 -1.316 0.008 1.721
HC4 C2 C C1 0.000 -2.281 -0.003 -0.380
HC4 H2 H H 0.000 -2.143 -0.007 -1.448
HC4 C3 C C1 0.000 -3.528 -0.001 0.139
HC4 H3 H H 0.000 -3.667 0.005 1.207
HC4 "C1'" C CR6 0.000 -4.695 -0.006 -0.753
HC4 "C6'" C CR16 0.000 -4.518 -0.007 -2.141
HC4 "H6'" H H 0.000 -3.520 0.000 -2.560
HC4 "C5'" C CR16 0.000 -5.616 -0.017 -2.973
HC4 "H5'" H H 0.000 -5.480 -0.027 -4.047
HC4 "C4'" C CR6 0.000 -6.898 -0.015 -2.435
HC4 "O4'" O OH1 0.000 -7.976 -0.019 -3.259
HC4 "HO4'" H H 0.000 -8.231 0.892 -3.458
HC4 "C3'" C CR16 0.000 -7.079 -0.008 -1.057
HC4 "H3'" H H 0.000 -8.079 -0.006 -0.643
HC4 "C2'" C CR16 0.000 -5.988 -0.004 -0.218
HC4 "H2'" H H 0.000 -6.130 0.001 0.856
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
HC4 O2 n/a C1 START
HC4 C1 O2 C2 .
HC4 O1 C1 . .
HC4 C2 C1 C3 .
HC4 H2 C2 . .
HC4 C3 C2 "C1'" .
HC4 H3 C3 . .
HC4 "C1'" C3 "C6'" .
HC4 "C6'" "C1'" "C5'" .
HC4 "H6'" "C6'" . .
HC4 "C5'" "C6'" "C4'" .
HC4 "H5'" "C5'" . .
HC4 "C4'" "C5'" "C3'" .
HC4 "O4'" "C4'" "HO4'" .
HC4 "HO4'" "O4'" . .
HC4 "C3'" "C4'" "C2'" .
HC4 "H3'" "C3'" . .
HC4 "C2'" "C3'" "H2'" .
HC4 "H2'" "C2'" . END
HC4 "C1'" "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
HC4 O1 C1 deloc 1.250 0.020
HC4 C1 O2 deloc 1.250 0.020
HC4 C2 C1 single 1.475 0.020
HC4 C3 C2 double 1.330 0.020
HC4 H2 C2 single 1.077 0.020
HC4 "C1'" C3 single 1.480 0.020
HC4 H3 C3 single 1.077 0.020
HC4 "C1'" "C2'" double 1.390 0.020
HC4 "C6'" "C1'" single 1.390 0.020
HC4 "C2'" "C3'" single 1.390 0.020
HC4 "H2'" "C2'" single 1.083 0.020
HC4 "C3'" "C4'" double 1.390 0.020
HC4 "H3'" "C3'" single 1.083 0.020
HC4 "C4'" "C5'" single 1.390 0.020
HC4 "O4'" "C4'" single 1.362 0.020
HC4 "C5'" "C6'" double 1.390 0.020
HC4 "H5'" "C5'" single 1.083 0.020
HC4 "H6'" "C6'" single 1.083 0.020
HC4 "HO4'" "O4'" single 0.967 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
HC4 O2 C1 O1 123.000 3.000
HC4 O2 C1 C2 120.000 3.000
HC4 O1 C1 C2 120.000 3.000
HC4 C1 C2 H2 120.000 3.000
HC4 C1 C2 C3 120.000 3.000
HC4 H2 C2 C3 120.000 3.000
HC4 C2 C3 H3 120.000 3.000
HC4 C2 C3 "C1'" 120.000 3.000
HC4 H3 C3 "C1'" 120.000 3.000
HC4 C3 "C1'" "C6'" 120.000 3.000
HC4 C3 "C1'" "C2'" 120.000 3.000
HC4 "C6'" "C1'" "C2'" 120.000 3.000
HC4 "C1'" "C6'" "H6'" 120.000 3.000
HC4 "C1'" "C6'" "C5'" 120.000 3.000
HC4 "H6'" "C6'" "C5'" 120.000 3.000
HC4 "C6'" "C5'" "H5'" 120.000 3.000
HC4 "C6'" "C5'" "C4'" 120.000 3.000
HC4 "H5'" "C5'" "C4'" 120.000 3.000
HC4 "C5'" "C4'" "O4'" 120.000 3.000
HC4 "C5'" "C4'" "C3'" 120.000 3.000
HC4 "O4'" "C4'" "C3'" 120.000 3.000
HC4 "C4'" "O4'" "HO4'" 109.470 3.000
HC4 "C4'" "C3'" "H3'" 120.000 3.000
HC4 "C4'" "C3'" "C2'" 120.000 3.000
HC4 "H3'" "C3'" "C2'" 120.000 3.000
HC4 "C3'" "C2'" "H2'" 120.000 3.000
HC4 "C3'" "C2'" "C1'" 120.000 3.000
HC4 "H2'" "C2'" "C1'" 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
HC4 var_1 O2 C1 C2 C3 -179.999 20.000 1
HC4 CONST_1 C1 C2 C3 "C1'" -179.963 0.000 0
HC4 var_2 C2 C3 "C1'" "C6'" -0.273 20.000 1
HC4 CONST_2 C3 "C1'" "C2'" "C3'" 180.000 0.000 0
HC4 CONST_3 C3 "C1'" "C6'" "C5'" 180.000 0.000 0
HC4 CONST_4 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
HC4 CONST_5 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
HC4 var_3 "C5'" "C4'" "O4'" "HO4'" -89.959 20.000 1
HC4 CONST_6 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
HC4 CONST_7 "C4'" "C3'" "C2'" "C1'" 0.000 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
HC4 plan-1 C1 0.020
HC4 plan-1 O1 0.020
HC4 plan-1 O2 0.020
HC4 plan-1 C2 0.020
HC4 plan-1 H2 0.020
HC4 plan-2 C2 0.020
HC4 plan-2 C1 0.020
HC4 plan-2 C3 0.020
HC4 plan-2 H2 0.020
HC4 plan-2 "C1'" 0.020
HC4 plan-2 H3 0.020
HC4 plan-3 "C1'" 0.020
HC4 plan-3 C3 0.020
HC4 plan-3 "C2'" 0.020
HC4 plan-3 "C6'" 0.020
HC4 plan-3 "C3'" 0.020
HC4 plan-3 "C4'" 0.020
HC4 plan-3 "C5'" 0.020
HC4 plan-3 "H2'" 0.020
HC4 plan-3 "H3'" 0.020
HC4 plan-3 "O4'" 0.020
HC4 plan-3 "H5'" 0.020
HC4 plan-3 "H6'" 0.020
HC4 plan-3 H3 0.020
# ------------------------------------------------------
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