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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
CAC CAC 'CACODYLATE ION ' non-polymer 11 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAC
#
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
CAC O2 O O -1.000 -8.103 9.162 23.790
CAC AS AS AS 0.000 -7.875 8.127 25.219
CAC O1 O O 0.000 -7.834 8.918 26.861
CAC C2 C CH3 0.000 -9.167 6.642 25.290
CAC H23 H H 0.000 -8.863 5.942 26.025
CAC H22 H H 0.000 -10.126 7.018 25.538
CAC H21 H H 0.000 -9.210 6.164 24.346
CAC C1 C CH3 0.000 -6.147 7.137 25.215
CAC H13 H H 0.000 -5.343 7.819 25.331
CAC H12 H H 0.000 -6.131 6.440 26.015
CAC H11 H H 0.000 -6.033 6.617 24.297
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
CAC O2 n/a AS START
CAC AS O2 C1 .
CAC O1 AS . .
CAC C2 AS H21 .
CAC H23 C2 . .
CAC H22 C2 . .
CAC H21 C2 . .
CAC C1 AS H11 .
CAC H13 C1 . .
CAC H12 C1 . .
CAC H11 C1 . 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
CAC O1 AS double 1.740 0.020
CAC AS O2 single 1.740 0.020
CAC C1 AS single 1.962 0.020
CAC C2 AS single 1.962 0.020
CAC H11 C1 single 1.059 0.020
CAC H12 C1 single 1.059 0.020
CAC H13 C1 single 1.059 0.020
CAC H21 C2 single 1.059 0.020
CAC H22 C2 single 1.059 0.020
CAC H23 C2 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
CAC O2 AS O1 109.470 3.000
CAC O2 AS C2 109.470 3.000
CAC O2 AS C1 109.470 3.000
CAC O1 AS C2 109.470 3.000
CAC O1 AS C1 109.470 3.000
CAC C2 AS C1 109.470 3.000
CAC AS C2 H23 109.500 3.000
CAC AS C2 H22 109.500 3.000
CAC AS C2 H21 109.500 3.000
CAC H23 C2 H22 109.470 3.000
CAC H23 C2 H21 109.470 3.000
CAC H22 C2 H21 109.470 3.000
CAC AS C1 H13 109.500 3.000
CAC AS C1 H12 109.500 3.000
CAC AS C1 H11 109.500 3.000
CAC H13 C1 H12 109.470 3.000
CAC H13 C1 H11 109.470 3.000
CAC H12 C1 H11 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
CAC var_1 O2 AS C2 H21 47.566 20.000 1
CAC var_2 O2 AS C1 H11 -52.037 20.000 1
# ------------------------------------------------------
|
