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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
2ME 2ME 'METHOXYETHANE ' non-polymer 12 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2ME
#
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
2ME "CD'" C CH3 0.000 0.000 0.000 0.000
2ME "HD'1" H H 0.000 0.184 -0.584 0.865
2ME "HD'2" H H 0.000 0.184 -0.584 -0.865
2ME "HD'3" H H 0.000 0.642 0.842 0.000
2ME "OC'" O O2 0.000 -1.360 0.438 0.000
2ME "CB'" C CH2 0.000 -2.172 -0.739 0.000
2ME "HB'1" H H 0.000 -1.954 -1.331 0.891
2ME "HB'2" H H 0.000 -1.954 -1.331 -0.891
2ME "CA'" C CH3 0.000 -3.649 -0.338 0.000
2ME "HA'3" H H 0.000 -4.255 -1.209 0.000
2ME "HA'2" H H 0.000 -3.863 0.237 0.864
2ME "HA'1" H H 0.000 -3.863 0.237 -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
2ME "CD'" n/a "OC'" START
2ME "HD'1" "CD'" . .
2ME "HD'2" "CD'" . .
2ME "HD'3" "CD'" . .
2ME "OC'" "CD'" "CB'" .
2ME "CB'" "OC'" "CA'" .
2ME "HB'1" "CB'" . .
2ME "HB'2" "CB'" . .
2ME "CA'" "CB'" "HA'1" .
2ME "HA'3" "CA'" . .
2ME "HA'2" "CA'" . .
2ME "HA'1" "CA'" . 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
2ME "CA'" "CB'" single 1.513 0.020
2ME "HA'1" "CA'" single 1.059 0.020
2ME "HA'2" "CA'" single 1.059 0.020
2ME "HA'3" "CA'" single 1.059 0.020
2ME "CB'" "OC'" single 1.426 0.020
2ME "HB'1" "CB'" single 1.092 0.020
2ME "HB'2" "CB'" single 1.092 0.020
2ME "OC'" "CD'" single 1.426 0.020
2ME "HD'1" "CD'" single 1.059 0.020
2ME "HD'2" "CD'" single 1.059 0.020
2ME "HD'3" "CD'" 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
2ME "HD'1" "CD'" "HD'2" 109.470 3.000
2ME "HD'1" "CD'" "HD'3" 109.470 3.000
2ME "HD'2" "CD'" "HD'3" 109.470 3.000
2ME "HD'1" "CD'" "OC'" 109.470 3.000
2ME "HD'2" "CD'" "OC'" 109.470 3.000
2ME "HD'3" "CD'" "OC'" 109.470 3.000
2ME "CD'" "OC'" "CB'" 111.800 3.000
2ME "OC'" "CB'" "HB'1" 109.470 3.000
2ME "OC'" "CB'" "HB'2" 109.470 3.000
2ME "OC'" "CB'" "CA'" 109.470 3.000
2ME "HB'1" "CB'" "HB'2" 107.900 3.000
2ME "HB'1" "CB'" "CA'" 109.470 3.000
2ME "HB'2" "CB'" "CA'" 109.470 3.000
2ME "CB'" "CA'" "HA'3" 109.470 3.000
2ME "CB'" "CA'" "HA'2" 109.470 3.000
2ME "CB'" "CA'" "HA'1" 109.470 3.000
2ME "HA'3" "CA'" "HA'2" 109.470 3.000
2ME "HA'3" "CA'" "HA'1" 109.470 3.000
2ME "HA'2" "CA'" "HA'1" 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
2ME var_1 "HD'3" "CD'" "OC'" "CB'" 180.000 20.000 1
2ME var_2 "CD'" "OC'" "CB'" "CA'" 180.000 20.000 1
2ME var_3 "OC'" "CB'" "CA'" "HA'1" 60.021 20.000 3
# ------------------------------------------------------
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