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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
MPR MPR '2-MERCAPTO-PROPION ALDEHYDE ' non-polymer 11 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPR
#
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
MPR O O O 0.000 0.000 0.000 0.000
MPR C1 C C1 0.000 -0.798 0.608 0.671
MPR H1 H H 0.000 -0.453 1.271 1.447
MPR C2 C CH2 0.000 -2.274 0.441 0.425
MPR H21 H H 0.000 -2.429 -0.265 -0.394
MPR H22 H H 0.000 -2.710 1.406 0.160
MPR C3 C CH2 0.000 -2.945 -0.091 1.691
MPR H31 H H 0.000 -2.788 0.615 2.509
MPR H32 H H 0.000 -2.507 -1.056 1.956
MPR S3 S SH1 0.000 -4.723 -0.293 1.396
MPR HS3 H H 0.000 -5.016 -0.744 2.612
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
MPR O n/a C1 START
MPR C1 O C2 .
MPR H1 C1 . .
MPR C2 C1 C3 .
MPR H21 C2 . .
MPR H22 C2 . .
MPR C3 C2 S3 .
MPR H31 C3 . .
MPR H32 C3 . .
MPR S3 C3 HS3 .
MPR HS3 S3 . 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
MPR C1 O double 1.220 0.020
MPR C2 C1 single 1.510 0.020
MPR H1 C1 single 1.077 0.020
MPR C3 C2 single 1.524 0.020
MPR H21 C2 single 1.092 0.020
MPR H22 C2 single 1.092 0.020
MPR S3 C3 single 1.810 0.020
MPR H31 C3 single 1.092 0.020
MPR H32 C3 single 1.092 0.020
MPR HS3 S3 single 1.330 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
MPR O C1 H1 123.000 3.000
MPR O C1 C2 120.500 3.000
MPR H1 C1 C2 120.000 3.000
MPR C1 C2 H21 109.470 3.000
MPR C1 C2 H22 109.470 3.000
MPR C1 C2 C3 109.470 3.000
MPR H21 C2 H22 107.900 3.000
MPR H21 C2 C3 109.470 3.000
MPR H22 C2 C3 109.470 3.000
MPR C2 C3 H31 109.470 3.000
MPR C2 C3 H32 109.470 3.000
MPR C2 C3 S3 109.470 3.000
MPR H31 C3 H32 107.900 3.000
MPR H31 C3 S3 109.470 3.000
MPR H32 C3 S3 109.470 3.000
MPR C3 S3 HS3 96.000 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
MPR var_1 O C1 C2 C3 120.026 20.000 1
MPR var_2 C1 C2 C3 S3 -179.997 20.000 3
MPR var_3 C2 C3 S3 HS3 -179.986 20.000 1
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
MPR plan-1 C1 0.020
MPR plan-1 O 0.000
MPR plan-1 C2 0.000
MPR plan-1 H1 0.000
# ------------------------------------------------------
|
