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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
IPA IPA 'ISOPROPYL ALCOHOL ' non-polymer 12 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPA
#
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
IPA O2 O OH1 0.000 0.000 0.000 0.000
IPA HO2 H H 0.000 -0.302 -0.908 0.138
IPA C2 C CH1 0.000 -0.957 0.704 -0.793
IPA H2 H H 0.000 -1.067 0.202 -1.764
IPA C3 C CH3 0.000 -0.481 2.141 -1.012
IPA H33 H H 0.000 0.453 2.132 -1.512
IPA H32 H H 0.000 -1.190 2.663 -1.601
IPA H31 H H 0.000 -0.375 2.626 -0.076
IPA C1 C CH3 0.000 -2.306 0.718 -0.071
IPA H13 H H 0.000 -2.637 -0.277 0.081
IPA H12 H H 0.000 -2.202 1.201 0.866
IPA H11 H H 0.000 -3.017 1.239 -0.658
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
IPA O2 n/a C2 START
IPA HO2 O2 . .
IPA C2 O2 C1 .
IPA H2 C2 . .
IPA C3 C2 H31 .
IPA H33 C3 . .
IPA H32 C3 . .
IPA H31 C3 . .
IPA C1 C2 H11 .
IPA H13 C1 . .
IPA H12 C1 . .
IPA 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
IPA C1 C2 single 1.524 0.020
IPA H11 C1 single 1.059 0.020
IPA H12 C1 single 1.059 0.020
IPA H13 C1 single 1.059 0.020
IPA C3 C2 single 1.524 0.020
IPA C2 O2 single 1.432 0.020
IPA H2 C2 single 1.099 0.020
IPA H31 C3 single 1.059 0.020
IPA H32 C3 single 1.059 0.020
IPA H33 C3 single 1.059 0.020
IPA HO2 O2 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
IPA HO2 O2 C2 109.470 3.000
IPA O2 C2 H2 109.470 3.000
IPA O2 C2 C3 109.470 3.000
IPA O2 C2 C1 109.470 3.000
IPA H2 C2 C3 108.340 3.000
IPA H2 C2 C1 108.340 3.000
IPA C3 C2 C1 111.000 3.000
IPA C2 C3 H33 109.470 3.000
IPA C2 C3 H32 109.470 3.000
IPA C2 C3 H31 109.470 3.000
IPA H33 C3 H32 109.470 3.000
IPA H33 C3 H31 109.470 3.000
IPA H32 C3 H31 109.470 3.000
IPA C2 C1 H13 109.470 3.000
IPA C2 C1 H12 109.470 3.000
IPA C2 C1 H11 109.470 3.000
IPA H13 C1 H12 109.470 3.000
IPA H13 C1 H11 109.470 3.000
IPA 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
IPA var_1 HO2 O2 C2 C1 59.960 20.000 1
IPA var_2 O2 C2 C3 H31 -60.020 20.000 3
IPA var_3 O2 C2 C1 H11 -179.990 20.000 3
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
IPA chir_01 C2 C1 C3 O2 negativ
# ------------------------------------------------------
|
