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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
SGM SGM 'MONOTHIOGLYCEROL ' non-polymer 14 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SGM
#
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
SGM S1 S SH1 0.000 0.000 0.000 0.000
SGM HS1 H H 0.000 0.776 -0.853 0.663
SGM C1 C CH2 0.000 -1.573 -0.778 0.458
SGM H11 H H 0.000 -1.679 -0.770 1.545
SGM H12 H H 0.000 -1.586 -1.809 0.100
SGM C2 C CH1 0.000 -2.729 -0.001 -0.175
SGM H2 H H 0.000 -2.621 -0.010 -1.268
SGM O2 O OH1 0.000 -2.711 1.348 0.294
SGM HO2 H H 0.000 -2.806 1.355 1.256
SGM C3 C CH2 0.000 -4.056 -0.657 0.212
SGM H31 H H 0.000 -4.204 -0.570 1.290
SGM H32 H H 0.000 -4.034 -1.713 -0.067
SGM O3 O OH1 0.000 -5.128 -0.005 -0.472
SGM HO3 H H 0.000 -5.966 -0.420 -0.226
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
SGM S1 n/a C1 START
SGM HS1 S1 . .
SGM C1 S1 C2 .
SGM H11 C1 . .
SGM H12 C1 . .
SGM C2 C1 C3 .
SGM H2 C2 . .
SGM O2 C2 HO2 .
SGM HO2 O2 . .
SGM C3 C2 O3 .
SGM H31 C3 . .
SGM H32 C3 . .
SGM O3 C3 HO3 .
SGM HO3 O3 . 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
SGM C2 C1 single 1.524 0.020
SGM C1 S1 single 1.810 0.020
SGM H11 C1 single 1.092 0.020
SGM H12 C1 single 1.092 0.020
SGM O2 C2 single 1.432 0.020
SGM C3 C2 single 1.524 0.020
SGM H2 C2 single 1.099 0.020
SGM HO2 O2 single 0.967 0.020
SGM O3 C3 single 1.432 0.020
SGM H31 C3 single 1.092 0.020
SGM H32 C3 single 1.092 0.020
SGM HO3 O3 single 0.967 0.020
SGM HS1 S1 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
SGM HS1 S1 C1 96.000 3.000
SGM S1 C1 H11 109.470 3.000
SGM S1 C1 H12 109.470 3.000
SGM S1 C1 C2 112.500 3.000
SGM H11 C1 H12 107.900 3.000
SGM H11 C1 C2 109.470 3.000
SGM H12 C1 C2 109.470 3.000
SGM C1 C2 H2 108.340 3.000
SGM C1 C2 O2 109.470 3.000
SGM C1 C2 C3 109.470 3.000
SGM H2 C2 O2 109.470 3.000
SGM H2 C2 C3 108.340 3.000
SGM O2 C2 C3 109.470 3.000
SGM C2 O2 HO2 109.470 3.000
SGM C2 C3 H31 109.470 3.000
SGM C2 C3 H32 109.470 3.000
SGM C2 C3 O3 109.470 3.000
SGM H31 C3 H32 107.900 3.000
SGM H31 C3 O3 109.470 3.000
SGM H32 C3 O3 109.470 3.000
SGM C3 O3 HO3 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
SGM var_1 HS1 S1 C1 C2 179.985 20.000 1
SGM var_2 S1 C1 C2 C3 179.985 20.000 3
SGM var_3 C1 C2 O2 HO2 -59.984 20.000 1
SGM var_4 C1 C2 C3 O3 -174.962 20.000 3
SGM var_5 C2 C3 O3 HO3 -179.929 20.000 1
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
SGM chir_01 C2 C1 O2 C3 positiv
# ------------------------------------------------------
|
