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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
DBA DBA '(2,6-DIMETHYL-PHENOXY)-ACETIC ACID ' non-polymer 24 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBA
#
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
DBA O2 O OC -0.500 0.000 0.000 0.000
DBA C1 C C 0.000 -1.044 -0.650 0.229
DBA O1 O OC -0.500 -1.036 -1.898 0.144
DBA C2 C CH2 0.000 -2.312 0.072 0.608
DBA H21 H H 0.000 -2.595 0.755 -0.196
DBA H22 H H 0.000 -2.145 0.640 1.525
DBA "O1'" O O2 0.000 -3.357 -0.879 0.817
DBA "C1'" C CR6 0.000 -4.468 -0.173 1.154
DBA "C6'" C CR6 0.000 -5.338 0.264 0.168
DBA CM6 C CH3 0.000 -5.050 -0.038 -1.281
DBA HM63 H H 0.000 -4.522 -0.953 -1.352
DBA HM62 H H 0.000 -5.962 -0.115 -1.814
DBA HM61 H H 0.000 -4.464 0.741 -1.694
DBA "C5'" C CR16 0.000 -6.468 0.980 0.512
DBA "H5'" H H 0.000 -7.145 1.326 -0.259
DBA "C4'" C CR16 0.000 -6.734 1.258 1.841
DBA "H4'" H H 0.000 -7.619 1.820 2.109
DBA "C3'" C CR16 0.000 -5.870 0.817 2.826
DBA "H3'" H H 0.000 -6.081 1.033 3.866
DBA "C2'" C CR6 0.000 -4.739 0.101 2.486
DBA CM2 C CH3 0.000 -3.798 -0.378 3.561
DBA HM23 H H 0.000 -2.813 -0.425 3.174
DBA HM22 H H 0.000 -3.824 0.296 4.379
DBA HM21 H H 0.000 -4.095 -1.340 3.888
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
DBA O2 n/a C1 START
DBA C1 O2 C2 .
DBA O1 C1 . .
DBA C2 C1 "O1'" .
DBA H21 C2 . .
DBA H22 C2 . .
DBA "O1'" C2 "C1'" .
DBA "C1'" "O1'" "C6'" .
DBA "C6'" "C1'" "C5'" .
DBA CM6 "C6'" HM61 .
DBA HM63 CM6 . .
DBA HM62 CM6 . .
DBA HM61 CM6 . .
DBA "C5'" "C6'" "C4'" .
DBA "H5'" "C5'" . .
DBA "C4'" "C5'" "C3'" .
DBA "H4'" "C4'" . .
DBA "C3'" "C4'" "C2'" .
DBA "H3'" "C3'" . .
DBA "C2'" "C3'" CM2 .
DBA CM2 "C2'" HM21 .
DBA HM23 CM2 . .
DBA HM22 CM2 . .
DBA HM21 CM2 . END
DBA "C1'" "C2'" . ADD
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
DBA C2 C1 single 1.510 0.020
DBA O1 C1 deloc 1.250 0.020
DBA C1 O2 deloc 1.250 0.020
DBA "O1'" C2 single 1.426 0.020
DBA H21 C2 single 1.092 0.020
DBA H22 C2 single 1.092 0.020
DBA "C1'" "C2'" double 1.487 0.020
DBA "C6'" "C1'" single 1.487 0.020
DBA "C1'" "O1'" single 1.370 0.020
DBA "C2'" "C3'" single 1.390 0.020
DBA CM2 "C2'" single 1.506 0.020
DBA "C3'" "C4'" double 1.390 0.020
DBA "H3'" "C3'" single 1.083 0.020
DBA "C4'" "C5'" single 1.390 0.020
DBA "H4'" "C4'" single 1.083 0.020
DBA "C5'" "C6'" double 1.390 0.020
DBA "H5'" "C5'" single 1.083 0.020
DBA CM6 "C6'" single 1.506 0.020
DBA HM21 CM2 single 1.059 0.020
DBA HM22 CM2 single 1.059 0.020
DBA HM23 CM2 single 1.059 0.020
DBA HM61 CM6 single 1.059 0.020
DBA HM62 CM6 single 1.059 0.020
DBA HM63 CM6 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
DBA O2 C1 O1 123.000 3.000
DBA O2 C1 C2 118.500 3.000
DBA O1 C1 C2 118.500 3.000
DBA C1 C2 H21 109.470 3.000
DBA C1 C2 H22 109.470 3.000
DBA C1 C2 "O1'" 109.470 3.000
DBA H21 C2 H22 107.900 3.000
DBA H21 C2 "O1'" 109.470 3.000
DBA H22 C2 "O1'" 109.470 3.000
DBA C2 "O1'" "C1'" 120.000 3.000
DBA "O1'" "C1'" "C6'" 120.000 3.000
DBA "O1'" "C1'" "C2'" 120.000 3.000
DBA "C6'" "C1'" "C2'" 120.000 3.000
DBA "C1'" "C6'" CM6 120.000 3.000
DBA "C1'" "C6'" "C5'" 120.000 3.000
DBA CM6 "C6'" "C5'" 120.000 3.000
DBA "C6'" CM6 HM63 109.470 3.000
DBA "C6'" CM6 HM62 109.470 3.000
DBA "C6'" CM6 HM61 109.470 3.000
DBA HM63 CM6 HM62 109.470 3.000
DBA HM63 CM6 HM61 109.470 3.000
DBA HM62 CM6 HM61 109.470 3.000
DBA "C6'" "C5'" "H5'" 120.000 3.000
DBA "C6'" "C5'" "C4'" 120.000 3.000
DBA "H5'" "C5'" "C4'" 120.000 3.000
DBA "C5'" "C4'" "H4'" 120.000 3.000
DBA "C5'" "C4'" "C3'" 120.000 3.000
DBA "H4'" "C4'" "C3'" 120.000 3.000
DBA "C4'" "C3'" "H3'" 120.000 3.000
DBA "C4'" "C3'" "C2'" 120.000 3.000
DBA "H3'" "C3'" "C2'" 120.000 3.000
DBA "C3'" "C2'" CM2 120.000 3.000
DBA "C3'" "C2'" "C1'" 120.000 3.000
DBA CM2 "C2'" "C1'" 120.000 3.000
DBA "C2'" CM2 HM23 109.470 3.000
DBA "C2'" CM2 HM22 109.470 3.000
DBA "C2'" CM2 HM21 109.470 3.000
DBA HM23 CM2 HM22 109.470 3.000
DBA HM23 CM2 HM21 109.470 3.000
DBA HM22 CM2 HM21 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
DBA var_1 O2 C1 C2 "O1'" -179.957 20.000 3
DBA var_2 C1 C2 "O1'" "C1'" -179.961 20.000 1
DBA var_3 C2 "O1'" "C1'" "C6'" 90.020 20.000 1
DBA CONST_1 "O1'" "C1'" "C2'" "C3'" 180.000 0.000 0
DBA CONST_2 "O1'" "C1'" "C6'" "C5'" 180.000 0.000 0
DBA var_4 "C1'" "C6'" CM6 HM61 -89.686 20.000 1
DBA CONST_3 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
DBA CONST_4 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
DBA CONST_5 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
DBA CONST_6 "C4'" "C3'" "C2'" CM2 180.000 0.000 0
DBA var_5 "C3'" "C2'" CM2 HM21 89.910 20.000 1
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
DBA plan-1 C1 0.020
DBA plan-1 C2 0.020
DBA plan-1 O1 0.020
DBA plan-1 O2 0.020
DBA plan-2 "C1'" 0.020
DBA plan-2 "C2'" 0.020
DBA plan-2 "C6'" 0.020
DBA plan-2 "O1'" 0.020
DBA plan-2 "C3'" 0.020
DBA plan-2 "C4'" 0.020
DBA plan-2 "C5'" 0.020
DBA plan-2 CM2 0.020
DBA plan-2 "H3'" 0.020
DBA plan-2 "H4'" 0.020
DBA plan-2 "H5'" 0.020
DBA plan-2 CM6 0.020
# ------------------------------------------------------
|
