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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
A29 A29 '2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC A' non-polymer 17 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A29
#
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
A29 O7 O O 0.000 0.000 0.000 0.000
A29 C7 C C 0.000 -0.853 -0.858 -0.083
A29 C8 C C 0.000 -0.459 -2.288 -0.255
A29 O2 O OC -0.500 0.744 -2.590 -0.418
A29 O1 O OC -0.500 -1.332 -3.184 -0.240
A29 C1 C CR6 0.000 -2.279 -0.491 -0.015
A29 C6 C CR16 0.000 -3.262 -1.486 0.015
A29 H6 H H 0.000 -2.977 -2.530 -0.016
A29 C5 C CR16 0.000 -4.594 -1.136 0.084
A29 H5 H H 0.000 -5.353 -1.907 0.116
A29 C4 C CR16 0.000 -4.963 0.196 0.113
A29 H4 H H 0.000 -6.012 0.464 0.163
A29 C3 C CR6 0.000 -3.996 1.194 0.078
A29 O3 O OH1 0.000 -4.367 2.500 0.107
A29 H3 H H 0.000 -4.495 2.818 -0.797
A29 C2 C CR16 0.000 -2.656 0.856 0.014
A29 HA H H 0.000 -1.901 1.632 -0.012
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
A29 O7 n/a C7 START
A29 C7 O7 C1 .
A29 C8 C7 O1 .
A29 O2 C8 . .
A29 O1 C8 . .
A29 C1 C7 C6 .
A29 C6 C1 C5 .
A29 H6 C6 . .
A29 C5 C6 C4 .
A29 H5 C5 . .
A29 C4 C5 C3 .
A29 H4 C4 . .
A29 C3 C4 C2 .
A29 O3 C3 H3 .
A29 H3 O3 . .
A29 C2 C3 HA .
A29 HA C2 . END
A29 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
A29 O1 C8 deloc 1.250 0.020
A29 O2 C8 deloc 1.250 0.020
A29 C8 C7 single 1.460 0.020
A29 C1 C7 single 1.500 0.020
A29 C7 O7 double 1.220 0.020
A29 C1 C2 single 1.390 0.020
A29 C6 C1 double 1.390 0.020
A29 C2 C3 double 1.390 0.020
A29 C3 C4 single 1.390 0.020
A29 O3 C3 single 1.362 0.020
A29 C4 C5 double 1.390 0.020
A29 C5 C6 single 1.390 0.020
A29 HA C2 single 1.083 0.020
A29 H6 C6 single 1.083 0.020
A29 H4 C4 single 1.083 0.020
A29 H3 O3 single 0.967 0.020
A29 H5 C5 single 1.083 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
A29 O7 C7 C8 120.500 3.000
A29 O7 C7 C1 120.500 3.000
A29 C8 C7 C1 120.000 3.000
A29 C7 C8 O2 120.000 3.000
A29 C7 C8 O1 120.000 3.000
A29 O2 C8 O1 123.000 3.000
A29 C7 C1 C6 120.000 3.000
A29 C7 C1 C2 120.000 3.000
A29 C6 C1 C2 120.000 3.000
A29 C1 C6 H6 120.000 3.000
A29 C1 C6 C5 120.000 3.000
A29 H6 C6 C5 120.000 3.000
A29 C6 C5 H5 120.000 3.000
A29 C6 C5 C4 120.000 3.000
A29 H5 C5 C4 120.000 3.000
A29 C5 C4 H4 120.000 3.000
A29 C5 C4 C3 120.000 3.000
A29 H4 C4 C3 120.000 3.000
A29 C4 C3 O3 120.000 3.000
A29 C4 C3 C2 120.000 3.000
A29 O3 C3 C2 120.000 3.000
A29 C3 O3 H3 109.470 3.000
A29 C3 C2 HA 120.000 3.000
A29 C3 C2 C1 120.000 3.000
A29 HA C2 C1 120.000 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
A29 var_1 O7 C7 C8 O1 174.643 20.000 1
A29 var_2 O7 C7 C1 C6 -174.031 20.000 1
A29 CONST_1 C7 C1 C2 C3 180.000 0.000 0
A29 CONST_2 C7 C1 C6 C5 180.000 0.000 0
A29 CONST_3 C1 C6 C5 C4 0.000 0.000 0
A29 CONST_4 C6 C5 C4 C3 0.000 0.000 0
A29 CONST_5 C5 C4 C3 C2 0.000 0.000 0
A29 var_3 C4 C3 O3 H3 -90.047 20.000 1
A29 CONST_6 C4 C3 C2 C1 0.000 0.000 0
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
A29 plan-1 C8 0.020
A29 plan-1 O1 0.020
A29 plan-1 O2 0.020
A29 plan-1 C7 0.020
A29 plan-2 C7 0.020
A29 plan-2 C8 0.020
A29 plan-2 C1 0.020
A29 plan-2 O7 0.020
A29 plan-3 C1 0.020
A29 plan-3 C7 0.020
A29 plan-3 C2 0.020
A29 plan-3 C6 0.020
A29 plan-3 C3 0.020
A29 plan-3 C4 0.020
A29 plan-3 C5 0.020
A29 plan-3 HA 0.020
A29 plan-3 O3 0.020
A29 plan-3 H4 0.020
A29 plan-3 H5 0.020
A29 plan-3 H6 0.020
# ------------------------------------------------------
|
