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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
MEV MEV '(R)-MEVALONATE ' non-polymer 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEV
#
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
MEV O4 O OC -0.500 0.000 0.000 0.000
MEV C5 C C 0.000 -1.182 0.409 0.029
MEV O3 O OC -0.500 -1.417 1.636 0.086
MEV C4 C CH2 0.000 -2.321 -0.576 -0.005
MEV H41 H H 0.000 -2.250 -1.244 0.856
MEV H42 H H 0.000 -2.265 -1.163 -0.925
MEV C3 C CT 0.000 -3.651 0.179 0.040
MEV O7 O OH1 0.000 -3.721 0.947 1.244
MEV HX H H 0.000 -3.660 0.356 2.007
MEV C6 C CH3 0.000 -3.748 1.114 -1.166
MEV H63 H H 0.000 -3.696 0.546 -2.059
MEV H62 H H 0.000 -4.668 1.638 -1.135
MEV H61 H H 0.000 -2.947 1.807 -1.143
MEV C2 C CH2 0.000 -4.808 -0.821 0.006
MEV H21 H H 0.000 -4.788 -1.430 0.913
MEV H22 H H 0.000 -4.703 -1.468 -0.867
MEV C8 C CH2 0.000 -6.135 -0.064 -0.074
MEV H81 H H 0.000 -6.151 0.545 -0.980
MEV H82 H H 0.000 -6.237 0.583 0.800
MEV O8 O OH1 0.000 -7.216 -0.998 -0.106
MEV HX2 H H 0.000 -8.054 -0.519 -0.157
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
MEV O4 n/a C5 START
MEV C5 O4 C4 .
MEV O3 C5 . .
MEV C4 C5 C3 .
MEV H41 C4 . .
MEV H42 C4 . .
MEV C3 C4 C2 .
MEV O7 C3 HX .
MEV HX O7 . .
MEV C6 C3 H61 .
MEV H63 C6 . .
MEV H62 C6 . .
MEV H61 C6 . .
MEV C2 C3 C8 .
MEV H21 C2 . .
MEV H22 C2 . .
MEV C8 C2 O8 .
MEV H81 C8 . .
MEV H82 C8 . .
MEV O8 C8 HX2 .
MEV HX2 O8 . 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
MEV O8 C8 single 1.432 0.020
MEV C8 C2 single 1.524 0.020
MEV H81 C8 single 1.092 0.020
MEV H82 C8 single 1.092 0.020
MEV HX2 O8 single 0.967 0.020
MEV C2 C3 single 1.524 0.020
MEV H21 C2 single 1.092 0.020
MEV H22 C2 single 1.092 0.020
MEV O7 C3 single 1.432 0.020
MEV C3 C4 single 1.524 0.020
MEV C6 C3 single 1.524 0.020
MEV HX O7 single 0.967 0.020
MEV C4 C5 single 1.510 0.020
MEV H41 C4 single 1.092 0.020
MEV H42 C4 single 1.092 0.020
MEV O3 C5 deloc 1.250 0.020
MEV C5 O4 deloc 1.250 0.020
MEV H61 C6 single 1.059 0.020
MEV H62 C6 single 1.059 0.020
MEV H63 C6 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
MEV O4 C5 O3 123.000 3.000
MEV O4 C5 C4 118.500 3.000
MEV O3 C5 C4 118.500 3.000
MEV C5 C4 H41 109.470 3.000
MEV C5 C4 H42 109.470 3.000
MEV C5 C4 C3 109.470 3.000
MEV H41 C4 H42 107.900 3.000
MEV H41 C4 C3 109.470 3.000
MEV H42 C4 C3 109.470 3.000
MEV C4 C3 O7 109.470 3.000
MEV C4 C3 C6 111.000 3.000
MEV C4 C3 C2 111.000 3.000
MEV O7 C3 C6 109.470 3.000
MEV O7 C3 C2 109.470 3.000
MEV C6 C3 C2 111.000 3.000
MEV C3 O7 HX 109.470 3.000
MEV C3 C6 H63 109.470 3.000
MEV C3 C6 H62 109.470 3.000
MEV C3 C6 H61 109.470 3.000
MEV H63 C6 H62 109.470 3.000
MEV H63 C6 H61 109.470 3.000
MEV H62 C6 H61 109.470 3.000
MEV C3 C2 H21 109.470 3.000
MEV C3 C2 H22 109.470 3.000
MEV C3 C2 C8 111.000 3.000
MEV H21 C2 H22 107.900 3.000
MEV H21 C2 C8 109.470 3.000
MEV H22 C2 C8 109.470 3.000
MEV C2 C8 H81 109.470 3.000
MEV C2 C8 H82 109.470 3.000
MEV C2 C8 O8 109.470 3.000
MEV H81 C8 H82 107.900 3.000
MEV H81 C8 O8 109.470 3.000
MEV H82 C8 O8 109.470 3.000
MEV C8 O8 HX2 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
MEV var_1 O4 C5 C4 C3 -179.972 20.000 3
MEV var_2 C5 C4 C3 C2 -179.955 20.000 1
MEV var_3 C4 C3 O7 HX -60.024 20.000 1
MEV var_4 C4 C3 C6 H61 -59.930 20.000 1
MEV var_5 C4 C3 C2 C8 -174.993 20.000 1
MEV var_6 C3 C2 C8 O8 179.975 20.000 3
MEV var_7 C2 C8 O8 HX2 -179.995 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
MEV chir_01 C3 C2 O7 C4 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
MEV plan-1 C5 0.020
MEV plan-1 C4 0.000
MEV plan-1 O3 0.000
MEV plan-1 O4 0.000
# ------------------------------------------------------
|
