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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
PIV PIV 'PIVALIC ACID ' non-polymer 16 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIV
#
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
PIV O2 O OC -0.500 0.000 0.000 0.000
PIV C C C 0.000 -0.666 0.000 1.059
PIV O1 O OC -0.500 -0.081 0.000 2.165
PIV CT C CT 0.000 -2.170 0.000 1.004
PIV C3 C CH3 0.000 -2.653 1.249 0.264
PIV H33 H H 0.000 -2.263 1.250 -0.721
PIV H32 H H 0.000 -3.712 1.250 0.224
PIV H31 H H 0.000 -2.319 2.115 0.775
PIV C2 C CH3 0.000 -2.653 -1.249 0.264
PIV H23 H H 0.000 -3.712 -1.250 0.224
PIV H22 H H 0.000 -2.263 -1.250 -0.721
PIV H21 H H 0.000 -2.319 -2.115 0.775
PIV C1 C CH3 0.000 -2.734 0.000 2.426
PIV H13 H H 0.000 -2.401 -0.865 2.939
PIV H12 H H 0.000 -2.401 0.865 2.939
PIV H11 H H 0.000 -3.793 0.000 2.387
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
PIV O2 n/a C START
PIV C O2 CT .
PIV O1 C . .
PIV CT C C1 .
PIV C3 CT H31 .
PIV H33 C3 . .
PIV H32 C3 . .
PIV H31 C3 . .
PIV C2 CT H21 .
PIV H23 C2 . .
PIV H22 C2 . .
PIV H21 C2 . .
PIV C1 CT H11 .
PIV H13 C1 . .
PIV H12 C1 . .
PIV H11 C1 . END
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
PIV C1 CT single 1.524 0.020
PIV C2 CT single 1.524 0.020
PIV C3 CT single 1.524 0.020
PIV CT C single 1.507 0.020
PIV H11 C1 single 1.059 0.020
PIV H12 C1 single 1.059 0.020
PIV H13 C1 single 1.059 0.020
PIV H21 C2 single 1.059 0.020
PIV H22 C2 single 1.059 0.020
PIV H23 C2 single 1.059 0.020
PIV H31 C3 single 1.059 0.020
PIV H32 C3 single 1.059 0.020
PIV H33 C3 single 1.059 0.020
PIV O1 C deloc 1.250 0.020
PIV C O2 deloc 1.250 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
PIV O2 C O1 123.000 3.000
PIV O2 C CT 118.500 3.000
PIV O1 C CT 118.500 3.000
PIV C CT C3 109.470 3.000
PIV C CT C2 109.470 3.000
PIV C CT C1 109.470 3.000
PIV C3 CT C2 111.000 3.000
PIV C3 CT C1 111.000 3.000
PIV C2 CT C1 111.000 3.000
PIV CT C3 H33 109.470 3.000
PIV CT C3 H32 109.470 3.000
PIV CT C3 H31 109.470 3.000
PIV H33 C3 H32 109.470 3.000
PIV H33 C3 H31 109.470 3.000
PIV H32 C3 H31 109.470 3.000
PIV CT C2 H23 109.470 3.000
PIV CT C2 H22 109.470 3.000
PIV CT C2 H21 109.470 3.000
PIV H23 C2 H22 109.470 3.000
PIV H23 C2 H21 109.470 3.000
PIV H22 C2 H21 109.470 3.000
PIV CT C1 H13 109.470 3.000
PIV CT C1 H12 109.470 3.000
PIV CT C1 H11 109.470 3.000
PIV H13 C1 H12 109.470 3.000
PIV H13 C1 H11 109.470 3.000
PIV H12 C1 H11 109.470 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
PIV var_1 O2 C CT C1 180.000 20.000 1
PIV var_2 C CT C3 H31 -60.027 20.000 1
PIV var_3 C CT C2 H21 60.027 20.000 1
PIV var_4 C CT C1 H11 180.000 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
PIV chir_01 CT C1 C2 C3 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
PIV plan-1 C 0.020
PIV plan-1 CT 0.000
PIV plan-1 O1 0.000
PIV plan-1 O2 0.000
# ------------------------------------------------------
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