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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
MXE MXE '2-METHOXYETHANOL ' non-polymer 13 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXE
#
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
MXE C3 C CH3 0.000 0.000 0.000 0.000
MXE H31 H H 0.000 0.877 0.446 -0.391
MXE H32 H H 0.000 -0.132 0.304 1.006
MXE H33 H H 0.000 0.093 -1.054 -0.040
MXE O2 O O2 0.000 -1.129 0.409 -0.774
MXE C2 C CH2 0.000 -2.275 -0.221 -0.200
MXE H21 H H 0.000 -2.381 0.095 0.840
MXE H22 H H 0.000 -2.151 -1.305 -0.239
MXE C1 C CH2 0.000 -3.524 0.178 -0.986
MXE H11 H H 0.000 -3.648 1.262 -0.944
MXE H12 H H 0.000 -4.400 -0.304 -0.546
MXE O1 O OH1 0.000 -3.385 -0.234 -2.346
MXE HO1 H H 0.000 -4.175 0.018 -2.842
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
MXE C3 n/a O2 START
MXE H31 C3 . .
MXE H32 C3 . .
MXE H33 C3 . .
MXE O2 C3 C2 .
MXE C2 O2 C1 .
MXE H21 C2 . .
MXE H22 C2 . .
MXE C1 C2 O1 .
MXE H11 C1 . .
MXE H12 C1 . .
MXE O1 C1 HO1 .
MXE HO1 O1 . 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
MXE O1 C1 single 1.432 0.020
MXE HO1 O1 single 0.967 0.020
MXE C1 C2 single 1.524 0.020
MXE H11 C1 single 1.092 0.020
MXE H12 C1 single 1.092 0.020
MXE C2 O2 single 1.426 0.020
MXE H21 C2 single 1.092 0.020
MXE H22 C2 single 1.092 0.020
MXE O2 C3 single 1.426 0.020
MXE H31 C3 single 1.059 0.020
MXE H32 C3 single 1.059 0.020
MXE H33 C3 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
MXE H31 C3 H32 109.470 3.000
MXE H31 C3 H33 109.470 3.000
MXE H32 C3 H33 109.470 3.000
MXE H31 C3 O2 109.470 3.000
MXE H32 C3 O2 109.470 3.000
MXE H33 C3 O2 109.470 3.000
MXE C3 O2 C2 111.800 3.000
MXE O2 C2 H21 109.470 3.000
MXE O2 C2 H22 109.470 3.000
MXE O2 C2 C1 109.470 3.000
MXE H21 C2 H22 107.900 3.000
MXE H21 C2 C1 109.470 3.000
MXE H22 C2 C1 109.470 3.000
MXE C2 C1 H11 109.470 3.000
MXE C2 C1 H12 109.470 3.000
MXE C2 C1 O1 109.470 3.000
MXE H11 C1 H12 107.900 3.000
MXE H11 C1 O1 109.470 3.000
MXE H12 C1 O1 109.470 3.000
MXE C1 O1 HO1 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
MXE var_1 H33 C3 O2 C2 60.043 20.000 1
MXE var_2 C3 O2 C2 C1 179.967 20.000 1
MXE var_3 O2 C2 C1 O1 59.945 20.000 3
MXE var_4 C2 C1 O1 HO1 179.979 20.000 1
# ------------------------------------------------------
|
