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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
CAD CAD 'CACODYLIC ACID ' non-polymer 12 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAD
#
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
CAD O2 O O 0.000 0.000 0.000 0.000
CAD AS AS AS 0.000 -1.340 -0.041 -0.844
CAD O1 O OH1 0.000 -2.250 1.543 -0.628
CAD HO1 H H 0.000 -2.525 1.800 0.250
CAD C2 C CH3 0.000 -0.905 -0.300 -2.768
CAD H23 H H 0.000 -0.299 0.501 -3.109
CAD H22 H H 0.000 -0.381 -1.213 -2.897
CAD H21 H H 0.000 -1.799 -0.329 -3.337
CAD C1 C CH3 0.000 -2.475 -1.549 -0.211
CAD H13 H H 0.000 -2.709 -1.415 0.815
CAD H12 H H 0.000 -3.374 -1.581 -0.773
CAD H11 H H 0.000 -1.954 -2.465 -0.334
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
CAD O2 n/a AS START
CAD AS O2 C1 .
CAD O1 AS HO1 .
CAD HO1 O1 . .
CAD C2 AS H21 .
CAD H23 C2 . .
CAD H22 C2 . .
CAD H21 C2 . .
CAD C1 AS H11 .
CAD H13 C1 . .
CAD H12 C1 . .
CAD 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
CAD C1 AS single 1.962 0.020
CAD C2 AS single 1.962 0.020
CAD O1 AS single 1.934 0.020
CAD AS O2 double 1.740 0.020
CAD H11 C1 single 1.059 0.020
CAD H12 C1 single 1.059 0.020
CAD H13 C1 single 1.059 0.020
CAD H21 C2 single 1.059 0.020
CAD H22 C2 single 1.059 0.020
CAD H23 C2 single 1.059 0.020
CAD HO1 O1 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
CAD O2 AS O1 109.470 3.000
CAD O2 AS C2 109.470 3.000
CAD O2 AS C1 109.470 3.000
CAD O1 AS C2 109.470 3.000
CAD O1 AS C1 109.470 3.000
CAD C2 AS C1 109.470 3.000
CAD AS O1 HO1 120.000 3.000
CAD AS C2 H23 109.500 3.000
CAD AS C2 H22 109.500 3.000
CAD AS C2 H21 109.500 3.000
CAD H23 C2 H22 109.470 3.000
CAD H23 C2 H21 109.470 3.000
CAD H22 C2 H21 109.470 3.000
CAD AS C1 H13 109.500 3.000
CAD AS C1 H12 109.500 3.000
CAD AS C1 H11 109.500 3.000
CAD H13 C1 H12 109.470 3.000
CAD H13 C1 H11 109.470 3.000
CAD 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
CAD var_1 O2 AS O1 HO1 -59.980 20.000 1
CAD var_2 O2 AS C2 H21 -179.994 20.000 1
CAD var_3 O2 AS C1 H11 -60.025 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
CAD chir_01 AS O2 O1 C2 both
# ------------------------------------------------------
|
