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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
MSM MSM '(METHYLSULFANYL)METHANE ' non-polymer 9 3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSM
#
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
MSM CD1 C CH3 0.000 0.000 0.000 0.000
MSM HD11 H H 0.000 0.488 -0.379 0.865
MSM HD12 H H 0.000 0.488 -0.379 -0.865
MSM HD13 H H 0.000 0.074 1.060 0.000
MSM SG1 S S2 0.000 -1.744 -0.501 0.000
MSM CB1 C CH3 0.000 -1.553 -2.306 0.000
MSM HB13 H H 0.000 -1.018 -2.615 0.864
MSM HB12 H H 0.000 -2.508 -2.773 0.000
MSM HB11 H H 0.000 -1.019 -2.615 -0.865
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
MSM CD1 n/a SG1 START
MSM HD11 CD1 . .
MSM HD12 CD1 . .
MSM HD13 CD1 . .
MSM SG1 CD1 CB1 .
MSM CB1 SG1 HB11 .
MSM HB13 CB1 . .
MSM HB12 CB1 . .
MSM HB11 CB1 . 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
MSM CB1 SG1 single 1.762 0.020
MSM HB11 CB1 single 1.059 0.020
MSM HB12 CB1 single 1.059 0.020
MSM HB13 CB1 single 1.059 0.020
MSM SG1 CD1 single 1.762 0.020
MSM HD11 CD1 single 1.059 0.020
MSM HD12 CD1 single 1.059 0.020
MSM HD13 CD1 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
MSM HD11 CD1 HD12 109.470 3.000
MSM HD11 CD1 HD13 109.470 3.000
MSM HD12 CD1 HD13 109.470 3.000
MSM HD11 CD1 SG1 109.500 3.000
MSM HD12 CD1 SG1 109.500 3.000
MSM HD13 CD1 SG1 109.500 3.000
MSM CD1 SG1 CB1 100.017 3.000
MSM SG1 CB1 HB13 109.500 3.000
MSM SG1 CB1 HB12 109.500 3.000
MSM SG1 CB1 HB11 109.500 3.000
MSM HB13 CB1 HB12 109.470 3.000
MSM HB13 CB1 HB11 109.470 3.000
MSM HB12 CB1 HB11 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
MSM var_1 HD13 CD1 SG1 CB1 180.000 20.000 1
MSM var_2 CD1 SG1 CB1 HB11 -60.003 20.000 1
# ------------------------------------------------------
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