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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
MCR MCR 'SULFANYLACETIC ACID ' non-polymer 8 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCR
#
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
MCR O2 O OC -0.500 0.000 0.000 0.000
MCR C1 C C 0.000 -0.789 0.679 0.695
MCR O1 O OC -0.500 -0.769 1.929 0.734
MCR C2 C CH2 0.000 -1.869 0.090 1.556
MCR H21 H H 0.000 -2.788 -0.003 0.975
MCR H22 H H 0.000 -2.047 0.742 2.414
MCR S2 S SH1 0.000 -1.353 -1.540 2.134
MCR HS2 H H 0.000 -2.327 -1.686 3.027
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
MCR O2 n/a C1 START
MCR C1 O2 C2 .
MCR O1 C1 . .
MCR C2 C1 S2 .
MCR H21 C2 . .
MCR H22 C2 . .
MCR S2 C2 HS2 .
MCR HS2 S2 . 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
MCR O1 C1 deloc 1.250 0.020
MCR C1 O2 deloc 1.250 0.020
MCR C2 C1 single 1.510 0.020
MCR S2 C2 single 1.810 0.020
MCR H21 C2 single 1.092 0.020
MCR H22 C2 single 1.092 0.020
MCR HS2 S2 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
MCR O2 C1 O1 123.000 3.000
MCR O2 C1 C2 118.500 3.000
MCR O1 C1 C2 118.500 3.000
MCR C1 C2 H21 109.470 3.000
MCR C1 C2 H22 109.470 3.000
MCR C1 C2 S2 109.500 3.000
MCR H21 C2 H22 107.900 3.000
MCR H21 C2 S2 109.470 3.000
MCR H22 C2 S2 109.470 3.000
MCR C2 S2 HS2 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
MCR var_1 O2 C1 C2 S2 29.862 20.000 3
MCR var_2 C1 C2 S2 HS2 168.881 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
MCR plan-1 C1 0.020
MCR plan-1 O1 0.000
MCR plan-1 O2 0.000
MCR plan-1 C2 0.000
# ------------------------------------------------------
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