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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
DXE DXE '1,2-DIMETHOXYETHANE ' non-polymer 16 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXE
#
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
DXE C1 C CH3 0.000 0.000 0.000 0.000
DXE H11 H H 0.000 0.826 -0.392 0.535
DXE H12 H H 0.000 0.004 -0.387 -0.986
DXE H13 H H 0.000 0.072 1.056 -0.035
DXE O1 O O2 0.000 -1.214 -0.374 0.654
DXE C2 C CH2 0.000 -2.285 0.180 -0.112
DXE H21 H H 0.000 -2.250 -0.220 -1.127
DXE H22 H H 0.000 -2.182 1.267 -0.147
DXE C3 C CH2 0.000 -3.620 -0.186 0.537
DXE H31 H H 0.000 -3.721 -1.273 0.570
DXE H32 H H 0.000 -4.437 0.237 -0.050
DXE O2 O O2 0.000 -3.663 0.337 1.865
DXE C4 C CH3 0.000 -4.929 -0.035 2.415
DXE H43 H H 0.000 -5.007 0.334 3.405
DXE H42 H H 0.000 -5.706 0.374 1.824
DXE H41 H H 0.000 -5.013 -1.091 2.426
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
DXE C1 n/a O1 START
DXE H11 C1 . .
DXE H12 C1 . .
DXE H13 C1 . .
DXE O1 C1 C2 .
DXE C2 O1 C3 .
DXE H21 C2 . .
DXE H22 C2 . .
DXE C3 C2 O2 .
DXE H31 C3 . .
DXE H32 C3 . .
DXE O2 C3 C4 .
DXE C4 O2 H41 .
DXE H43 C4 . .
DXE H42 C4 . .
DXE H41 C4 . 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
DXE C4 O2 single 1.426 0.020
DXE H41 C4 single 1.059 0.020
DXE H42 C4 single 1.059 0.020
DXE H43 C4 single 1.059 0.020
DXE O2 C3 single 1.426 0.020
DXE C3 C2 single 1.524 0.020
DXE H31 C3 single 1.092 0.020
DXE H32 C3 single 1.092 0.020
DXE C2 O1 single 1.426 0.020
DXE H21 C2 single 1.092 0.020
DXE H22 C2 single 1.092 0.020
DXE O1 C1 single 1.426 0.020
DXE H11 C1 single 1.059 0.020
DXE H12 C1 single 1.059 0.020
DXE H13 C1 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
DXE H11 C1 H12 109.470 3.000
DXE H11 C1 H13 109.470 3.000
DXE H12 C1 H13 109.470 3.000
DXE H11 C1 O1 109.470 3.000
DXE H12 C1 O1 109.470 3.000
DXE H13 C1 O1 109.470 3.000
DXE C1 O1 C2 111.800 3.000
DXE O1 C2 H21 109.470 3.000
DXE O1 C2 H22 109.470 3.000
DXE O1 C2 C3 109.470 3.000
DXE H21 C2 H22 107.900 3.000
DXE H21 C2 C3 109.470 3.000
DXE H22 C2 C3 109.470 3.000
DXE C2 C3 H31 109.470 3.000
DXE C2 C3 H32 109.470 3.000
DXE C2 C3 O2 109.470 3.000
DXE H31 C3 H32 107.900 3.000
DXE H31 C3 O2 109.470 3.000
DXE H32 C3 O2 109.470 3.000
DXE C3 O2 C4 111.800 3.000
DXE O2 C4 H43 109.470 3.000
DXE O2 C4 H42 109.470 3.000
DXE O2 C4 H41 109.470 3.000
DXE H43 C4 H42 109.470 3.000
DXE H43 C4 H41 109.470 3.000
DXE H42 C4 H41 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
DXE var_1 H13 C1 O1 C2 60.047 20.000 1
DXE var_2 C1 O1 C2 C3 179.947 20.000 1
DXE var_3 O1 C2 C3 O2 59.962 20.000 3
DXE var_4 C2 C3 O2 C4 179.947 20.000 1
DXE var_5 C3 O2 C4 H41 60.047 20.000 1
# ------------------------------------------------------
|
