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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
VAS VAS '2,3-DIMETHYL-BUTYRALDEHYDE ' non-polymer 19 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VAS
#
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
VAS O O O 0.000 0.000 0.000 0.000
VAS C C C1 0.000 -1.102 -0.089 0.484
VAS H H H 0.000 -1.221 -0.106 1.554
VAS C2 C CH1 0.000 -2.313 -0.177 -0.409
VAS H2 H H 0.000 -1.995 -0.144 -1.461
VAS C1 C CH3 0.000 -3.052 -1.489 -0.140
VAS H13 H H 0.000 -3.903 -1.553 -0.767
VAS H12 H H 0.000 -2.407 -2.306 -0.338
VAS H11 H H 0.000 -3.359 -1.522 0.874
VAS "C1'" C CH1 0.000 -3.246 1.002 -0.122
VAS "H1'" H H 0.000 -3.563 0.970 0.929
VAS "C3'" C CH3 0.000 -4.475 0.912 -1.029
VAS "H3'3" H H 0.000 -5.121 1.727 -0.832
VAS "H3'2" H H 0.000 -4.169 0.942 -2.044
VAS "H3'1" H H 0.000 -4.987 0.003 -0.843
VAS "C2'" C CH3 0.000 -2.506 2.313 -0.391
VAS "H2'3" H H 0.000 -1.656 2.376 0.237
VAS "H2'2" H H 0.000 -2.199 2.345 -1.405
VAS "H2'1" H H 0.000 -3.151 3.130 -0.193
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
VAS O n/a C START
VAS C O C2 .
VAS H C . .
VAS C2 C "C1'" .
VAS H2 C2 . .
VAS C1 C2 H11 .
VAS H13 C1 . .
VAS H12 C1 . .
VAS H11 C1 . .
VAS "C1'" C2 "C2'" .
VAS "H1'" "C1'" . .
VAS "C3'" "C1'" "H3'1" .
VAS "H3'3" "C3'" . .
VAS "H3'2" "C3'" . .
VAS "H3'1" "C3'" . .
VAS "C2'" "C1'" "H2'1" .
VAS "H2'3" "C2'" . .
VAS "H2'2" "C2'" . .
VAS "H2'1" "C2'" . 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
VAS C1 C2 single 1.524 0.020
VAS H11 C1 single 1.059 0.020
VAS H12 C1 single 1.059 0.020
VAS H13 C1 single 1.059 0.020
VAS C2 C single 1.510 0.020
VAS "C1'" C2 single 1.524 0.020
VAS H2 C2 single 1.099 0.020
VAS C O double 1.220 0.020
VAS H C single 1.077 0.020
VAS "C2'" "C1'" single 1.524 0.020
VAS "C3'" "C1'" single 1.524 0.020
VAS "H1'" "C1'" single 1.099 0.020
VAS "H2'1" "C2'" single 1.059 0.020
VAS "H2'2" "C2'" single 1.059 0.020
VAS "H2'3" "C2'" single 1.059 0.020
VAS "H3'1" "C3'" single 1.059 0.020
VAS "H3'2" "C3'" single 1.059 0.020
VAS "H3'3" "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
VAS O C H 123.000 3.000
VAS O C C2 120.500 3.000
VAS H C C2 120.000 3.000
VAS C C2 H2 108.810 3.000
VAS C C2 C1 109.470 3.000
VAS C C2 "C1'" 109.470 3.000
VAS H2 C2 C1 108.340 3.000
VAS H2 C2 "C1'" 108.340 3.000
VAS C1 C2 "C1'" 111.000 3.000
VAS C2 C1 H13 109.470 3.000
VAS C2 C1 H12 109.470 3.000
VAS C2 C1 H11 109.470 3.000
VAS H13 C1 H12 109.470 3.000
VAS H13 C1 H11 109.470 3.000
VAS H12 C1 H11 109.470 3.000
VAS C2 "C1'" "H1'" 108.340 3.000
VAS C2 "C1'" "C3'" 111.000 3.000
VAS C2 "C1'" "C2'" 111.000 3.000
VAS "H1'" "C1'" "C3'" 108.340 3.000
VAS "H1'" "C1'" "C2'" 108.340 3.000
VAS "C3'" "C1'" "C2'" 111.000 3.000
VAS "C1'" "C3'" "H3'3" 109.470 3.000
VAS "C1'" "C3'" "H3'2" 109.470 3.000
VAS "C1'" "C3'" "H3'1" 109.470 3.000
VAS "H3'3" "C3'" "H3'2" 109.470 3.000
VAS "H3'3" "C3'" "H3'1" 109.470 3.000
VAS "H3'2" "C3'" "H3'1" 109.470 3.000
VAS "C1'" "C2'" "H2'3" 109.470 3.000
VAS "C1'" "C2'" "H2'2" 109.470 3.000
VAS "C1'" "C2'" "H2'1" 109.470 3.000
VAS "H2'3" "C2'" "H2'2" 109.470 3.000
VAS "H2'3" "C2'" "H2'1" 109.470 3.000
VAS "H2'2" "C2'" "H2'1" 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
VAS var_1 O C C2 "C1'" -119.987 20.000 1
VAS var_2 C C2 C1 H11 60.019 20.000 3
VAS var_3 C C2 "C1'" "C2'" 59.976 20.000 3
VAS var_4 C2 "C1'" "C3'" "H3'1" 60.011 20.000 3
VAS var_5 C2 "C1'" "C2'" "H2'1" 179.970 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
VAS chir_01 C2 C1 C "C1'" positiv
VAS chir_02 "C1'" C2 "C2'" "C3'" 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
VAS plan-1 C 0.020
VAS plan-1 C2 0.000
VAS plan-1 O 0.000
VAS plan-1 H 0.000
# ------------------------------------------------------
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