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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
LEA LEA 'LEVULINIC ACID ' non-polymer 16 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEA
#
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
LEA O1 O OC -0.500 0.000 0.000 0.000
LEA C2 C C 0.000 -0.198 0.000 1.235
LEA O2 O OC -0.500 0.773 0.000 2.024
LEA C3 C CH2 0.000 -1.605 0.000 1.771
LEA H31 H H 0.000 -1.761 0.891 2.383
LEA H32 H H 0.000 -1.761 -0.891 2.383
LEA C4 C CH2 0.000 -2.596 0.000 0.607
LEA H41 H H 0.000 -2.438 -0.891 -0.004
LEA H42 H H 0.000 -2.438 0.891 -0.004
LEA C5 C CH2 0.000 -4.026 0.000 1.152
LEA H51 H H 0.000 -4.181 0.891 1.763
LEA H52 H H 0.000 -4.181 -0.891 1.763
LEA C6 C CH3 0.000 -5.016 0.000 -0.013
LEA H63 H H 0.000 -4.867 0.865 -0.608
LEA H62 H H 0.000 -4.867 -0.865 -0.608
LEA H61 H H 0.000 -6.008 0.000 0.363
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
LEA O1 n/a C2 START
LEA C2 O1 C3 .
LEA O2 C2 . .
LEA C3 C2 C4 .
LEA H31 C3 . .
LEA H32 C3 . .
LEA C4 C3 C5 .
LEA H41 C4 . .
LEA H42 C4 . .
LEA C5 C4 C6 .
LEA H51 C5 . .
LEA H52 C5 . .
LEA C6 C5 H61 .
LEA H63 C6 . .
LEA H62 C6 . .
LEA H61 C6 . 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
LEA O2 C2 deloc 1.250 0.020
LEA C3 C2 single 1.510 0.020
LEA C2 O1 deloc 1.250 0.020
LEA C4 C3 single 1.524 0.020
LEA H31 C3 single 1.092 0.020
LEA H32 C3 single 1.092 0.020
LEA C5 C4 single 1.524 0.020
LEA H41 C4 single 1.092 0.020
LEA H42 C4 single 1.092 0.020
LEA C6 C5 single 1.513 0.020
LEA H51 C5 single 1.092 0.020
LEA H52 C5 single 1.092 0.020
LEA H61 C6 single 1.059 0.020
LEA H62 C6 single 1.059 0.020
LEA H63 C6 single 1.059 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
LEA O1 C2 O2 123.000 3.000
LEA O1 C2 C3 118.500 3.000
LEA O2 C2 C3 118.500 3.000
LEA C2 C3 H31 109.470 3.000
LEA C2 C3 H32 109.470 3.000
LEA C2 C3 C4 109.470 3.000
LEA H31 C3 H32 107.900 3.000
LEA H31 C3 C4 109.470 3.000
LEA H32 C3 C4 109.470 3.000
LEA C3 C4 H41 109.470 3.000
LEA C3 C4 H42 109.470 3.000
LEA C3 C4 C5 111.000 3.000
LEA H41 C4 H42 107.900 3.000
LEA H41 C4 C5 109.470 3.000
LEA H42 C4 C5 109.470 3.000
LEA C4 C5 H51 109.470 3.000
LEA C4 C5 H52 109.470 3.000
LEA C4 C5 C6 111.000 3.000
LEA H51 C5 H52 107.900 3.000
LEA H51 C5 C6 109.470 3.000
LEA H52 C5 C6 109.470 3.000
LEA C5 C6 H63 109.470 3.000
LEA C5 C6 H62 109.470 3.000
LEA C5 C6 H61 109.470 3.000
LEA H63 C6 H62 109.470 3.000
LEA H63 C6 H61 109.470 3.000
LEA H62 C6 H61 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
LEA var_1 O1 C2 C3 C4 0.000 20.000 3
LEA var_2 C2 C3 C4 C5 180.000 20.000 3
LEA var_3 C3 C4 C5 C6 180.000 20.000 3
LEA var_4 C4 C5 C6 H61 180.000 20.000 3
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
LEA plan-1 C2 0.020
LEA plan-1 O2 0.000
LEA plan-1 C3 0.000
LEA plan-1 O1 0.000
# ------------------------------------------------------
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