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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
DMV DMV '2,3-DIHYDROXY-VALERIANIC ACID ' non-polymer 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMV
#
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
DMV O12 O OC -0.500 0.000 0.000 0.000
DMV C1 C C 0.000 -1.174 0.400 -0.162
DMV O11 O OC -0.500 -1.667 0.444 -1.311
DMV C2 C CH1 0.000 -1.995 0.831 1.025
DMV H2 H H 0.000 -2.292 1.882 0.903
DMV O21 O OH1 0.000 -1.218 0.691 2.217
DMV H21 H H 0.000 -0.957 -0.234 2.323
DMV C3 C CT 0.000 -3.245 -0.044 1.126
DMV C32 C CH3 0.000 -2.831 -1.506 1.296
DMV H321 H H 0.000 -3.696 -2.113 1.365
DMV H322 H H 0.000 -2.254 -1.810 0.461
DMV H323 H H 0.000 -2.255 -1.611 2.178
DMV O31 O OH1 0.000 -4.020 0.095 -0.065
DMV H31 H H 0.000 -4.283 1.020 -0.172
DMV C4 C CH2 0.000 -4.078 0.393 2.331
DMV H42 H H 0.000 -4.372 1.438 2.209
DMV H41 H H 0.000 -3.484 0.287 3.241
DMV C5 C CH3 0.000 -5.329 -0.482 2.433
DMV H51 H H 0.000 -5.908 -0.381 1.550
DMV H52 H H 0.000 -5.046 -1.497 2.551
DMV H53 H H 0.000 -5.909 -0.180 3.268
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
DMV O12 n/a C1 START
DMV C1 O12 C2 .
DMV O11 C1 . .
DMV C2 C1 C3 .
DMV H2 C2 . .
DMV O21 C2 H21 .
DMV H21 O21 . .
DMV C3 C2 C4 .
DMV C32 C3 H323 .
DMV H321 C32 . .
DMV H322 C32 . .
DMV H323 C32 . .
DMV O31 C3 H31 .
DMV H31 O31 . .
DMV C4 C3 C5 .
DMV H42 C4 . .
DMV H41 C4 . .
DMV C5 C4 H53 .
DMV H51 C5 . .
DMV H52 C5 . .
DMV H53 C5 . 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
DMV C2 C1 single 1.500 0.020
DMV O11 C1 deloc 1.250 0.020
DMV C1 O12 deloc 1.250 0.020
DMV C3 C2 single 1.524 0.020
DMV O21 C2 single 1.432 0.020
DMV H2 C2 single 1.099 0.020
DMV C32 C3 single 1.524 0.020
DMV C4 C3 single 1.524 0.020
DMV O31 C3 single 1.432 0.020
DMV H323 C32 single 1.059 0.020
DMV H322 C32 single 1.059 0.020
DMV H321 C32 single 1.059 0.020
DMV C5 C4 single 1.513 0.020
DMV H42 C4 single 1.092 0.020
DMV H41 C4 single 1.092 0.020
DMV H53 C5 single 1.059 0.020
DMV H52 C5 single 1.059 0.020
DMV H51 C5 single 1.059 0.020
DMV H21 O21 single 0.967 0.020
DMV H31 O31 single 0.967 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
DMV O12 C1 O11 123.000 3.000
DMV O12 C1 C2 118.500 3.000
DMV O11 C1 C2 118.500 3.000
DMV C1 C2 H2 108.810 3.000
DMV C1 C2 O21 109.470 3.000
DMV C1 C2 C3 109.470 3.000
DMV H2 C2 O21 109.470 3.000
DMV H2 C2 C3 108.340 3.000
DMV O21 C2 C3 109.470 3.000
DMV C2 O21 H21 109.470 3.000
DMV C2 C3 C32 111.000 3.000
DMV C2 C3 O31 109.470 3.000
DMV C2 C3 C4 111.000 3.000
DMV C32 C3 O31 109.470 3.000
DMV C32 C3 C4 111.000 3.000
DMV O31 C3 C4 109.470 3.000
DMV C3 C32 H321 109.470 3.000
DMV C3 C32 H322 109.470 3.000
DMV C3 C32 H323 109.470 3.000
DMV H321 C32 H322 109.470 3.000
DMV H321 C32 H323 109.470 3.000
DMV H322 C32 H323 109.470 3.000
DMV C3 O31 H31 109.470 3.000
DMV C3 C4 H42 109.470 3.000
DMV C3 C4 H41 109.470 3.000
DMV C3 C4 C5 111.000 3.000
DMV H42 C4 H41 107.900 3.000
DMV H42 C4 C5 109.470 3.000
DMV H41 C4 C5 109.470 3.000
DMV C4 C5 H51 109.470 3.000
DMV C4 C5 H52 109.470 3.000
DMV C4 C5 H53 109.470 3.000
DMV H51 C5 H52 109.470 3.000
DMV H51 C5 H53 109.470 3.000
DMV H52 C5 H53 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
DMV var_1 O12 C1 C2 C3 -120.043 20.000 3
DMV var_2 C1 C2 O21 H21 -60.028 20.000 1
DMV var_3 C1 C2 C3 C4 -179.997 20.000 1
DMV var_4 C2 C3 C32 H323 60.011 20.000 1
DMV var_5 C2 C3 O31 H31 -60.080 20.000 1
DMV var_6 C2 C3 C4 C5 179.999 20.000 1
DMV var_7 C3 C4 C5 H53 -179.983 20.000 3
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
DMV chir_01 C2 C1 C3 O21 negativ
DMV chir_02 C3 C2 C32 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
DMV plan-1 C1 0.020
DMV plan-1 C2 0.000
DMV plan-1 O11 0.000
DMV plan-1 O12 0.000
# ------------------------------------------------------
|
