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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
3A3 3A3 '. ' non-polymer 36 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3A3
#
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
3A3 O13 O OC -0.500 0.000 0.000 0.000
3A3 C12 C C 0.000 -0.518 -1.139 0.000
3A3 O25 O OC -0.500 0.209 -2.157 0.001
3A3 C20 C CH2 0.000 -2.018 -1.284 0.001
3A3 H201 H H 0.000 -2.330 -1.831 0.893
3A3 H202 H H 0.000 -2.331 -1.833 -0.889
3A3 O18 O O2 0.000 -2.622 0.012 0.000
3A3 C16 C CR6 0.000 -3.968 -0.183 0.000
3A3 C9 C CR16 0.000 -4.824 0.909 -0.001
3A3 H9 H H 0.000 -4.421 1.914 0.002
3A3 C21 C CR16 0.000 -4.481 -1.473 0.001
3A3 H21 H H 0.000 -3.807 -2.321 0.003
3A3 C7 C CR16 0.000 -5.845 -1.682 0.000
3A3 H7 H H 0.000 -6.238 -2.691 0.000
3A3 C5 C CR56 0.000 -6.717 -0.596 -0.001
3A3 C2 C CR56 0.000 -6.199 0.710 -0.006
3A3 C1 C CR5 0.000 -7.344 1.651 0.000
3A3 N6 N N 0.000 -7.277 2.952 0.001
3A3 O23 O OH1 0.000 -6.015 3.594 0.001
3A3 H23 H H 0.000 -6.137 4.556 0.002
3A3 C3 C CR56 0.000 -8.579 0.832 0.000
3A3 C10 C CR16 0.000 -9.927 1.172 0.000
3A3 H10 H H 0.000 -10.224 2.214 0.000
3A3 C4 C CR56 0.000 -8.198 -0.519 -0.001
3A3 C8 C CR16 0.000 -9.177 -1.510 -0.001
3A3 H8 H H 0.000 -8.890 -2.554 -0.001
3A3 C22 C CR16 0.000 -10.513 -1.161 -0.001
3A3 H22 H H 0.000 -11.271 -1.934 -0.002
3A3 C15 C CR6 0.000 -10.891 0.175 0.000
3A3 O17 O O2 0.000 -12.209 0.507 0.000
3A3 C19 C CH2 0.000 -12.943 -0.719 0.000
3A3 H191 H H 0.000 -12.687 -1.296 0.891
3A3 H192 H H 0.000 -12.688 -1.296 -0.892
3A3 C11 C C 0.000 -14.420 -0.420 0.001
3A3 O24 O OC -0.500 -15.248 -1.357 0.001
3A3 O14 O OC -0.500 -14.818 0.766 0.001
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
3A3 O13 n/a C12 START
3A3 C12 O13 C20 .
3A3 O25 C12 . .
3A3 C20 C12 O18 .
3A3 H201 C20 . .
3A3 H202 C20 . .
3A3 O18 C20 C16 .
3A3 C16 O18 C21 .
3A3 C9 C16 H9 .
3A3 H9 C9 . .
3A3 C21 C16 C7 .
3A3 H21 C21 . .
3A3 C7 C21 C5 .
3A3 H7 C7 . .
3A3 C5 C7 C4 .
3A3 C2 C5 C1 .
3A3 C1 C2 C3 .
3A3 N6 C1 O23 .
3A3 O23 N6 H23 .
3A3 H23 O23 . .
3A3 C3 C1 C10 .
3A3 C10 C3 H10 .
3A3 H10 C10 . .
3A3 C4 C5 C8 .
3A3 C8 C4 C22 .
3A3 H8 C8 . .
3A3 C22 C8 C15 .
3A3 H22 C22 . .
3A3 C15 C22 O17 .
3A3 O17 C15 C19 .
3A3 C19 O17 C11 .
3A3 H191 C19 . .
3A3 H192 C19 . .
3A3 C11 C19 O14 .
3A3 O24 C11 . .
3A3 O14 C11 . END
3A3 C15 C10 . ADD
3A3 C4 C3 . ADD
3A3 C2 C9 . 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
3A3 O24 C11 deloc 1.250 0.020
3A3 O14 C11 deloc 1.250 0.020
3A3 C11 C19 single 1.510 0.020
3A3 C19 O17 single 1.426 0.020
3A3 H191 C19 single 1.092 0.020
3A3 H192 C19 single 1.092 0.020
3A3 O17 C15 single 1.370 0.020
3A3 C15 C10 double 1.390 0.020
3A3 C15 C22 single 1.390 0.020
3A3 C10 C3 single 1.390 0.020
3A3 H10 C10 single 1.083 0.020
3A3 C22 C8 double 1.390 0.020
3A3 H22 C22 single 1.083 0.020
3A3 C8 C4 single 1.390 0.020
3A3 H8 C8 single 1.083 0.020
3A3 C4 C3 double 1.490 0.020
3A3 C4 C5 single 1.490 0.020
3A3 C3 C1 single 1.490 0.020
3A3 N6 C1 double 1.365 0.020
3A3 C1 C2 single 1.490 0.020
3A3 O23 N6 single 1.392 0.020
3A3 H23 O23 single 0.967 0.020
3A3 C2 C9 double 1.390 0.020
3A3 C2 C5 single 1.490 0.020
3A3 C9 C16 single 1.390 0.020
3A3 H9 C9 single 1.083 0.020
3A3 C5 C7 double 1.390 0.020
3A3 C7 C21 single 1.390 0.020
3A3 H7 C7 single 1.083 0.020
3A3 C21 C16 double 1.390 0.020
3A3 H21 C21 single 1.083 0.020
3A3 C16 O18 single 1.370 0.020
3A3 O18 C20 single 1.426 0.020
3A3 C20 C12 single 1.510 0.020
3A3 H201 C20 single 1.092 0.020
3A3 H202 C20 single 1.092 0.020
3A3 O25 C12 deloc 1.250 0.020
3A3 C12 O13 deloc 1.250 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
3A3 O13 C12 O25 123.000 3.000
3A3 O13 C12 C20 118.500 3.000
3A3 O25 C12 C20 118.500 3.000
3A3 C12 C20 H201 109.470 3.000
3A3 C12 C20 H202 109.470 3.000
3A3 C12 C20 O18 109.470 3.000
3A3 H201 C20 H202 107.900 3.000
3A3 H201 C20 O18 109.470 3.000
3A3 H202 C20 O18 109.470 3.000
3A3 C20 O18 C16 120.000 3.000
3A3 O18 C16 C9 120.000 3.000
3A3 O18 C16 C21 120.000 3.000
3A3 C9 C16 C21 120.000 3.000
3A3 C16 C9 H9 120.000 3.000
3A3 C16 C9 C2 120.000 3.000
3A3 H9 C9 C2 120.000 3.000
3A3 C16 C21 H21 120.000 3.000
3A3 C16 C21 C7 120.000 3.000
3A3 H21 C21 C7 120.000 3.000
3A3 C21 C7 H7 120.000 3.000
3A3 C21 C7 C5 120.000 3.000
3A3 H7 C7 C5 120.000 3.000
3A3 C7 C5 C2 120.000 3.000
3A3 C7 C5 C4 120.000 3.000
3A3 C2 C5 C4 120.000 3.000
3A3 C5 C2 C1 108.000 3.000
3A3 C5 C2 C9 120.000 3.000
3A3 C1 C2 C9 126.000 3.000
3A3 C2 C1 N6 108.000 3.000
3A3 C2 C1 C3 108.000 3.000
3A3 N6 C1 C3 108.000 3.000
3A3 C1 N6 O23 120.000 3.000
3A3 N6 O23 H23 109.470 3.000
3A3 C1 C3 C10 126.000 3.000
3A3 C1 C3 C4 108.000 3.000
3A3 C10 C3 C4 120.000 3.000
3A3 C3 C10 H10 120.000 3.000
3A3 C3 C10 C15 120.000 3.000
3A3 H10 C10 C15 120.000 3.000
3A3 C5 C4 C8 120.000 3.000
3A3 C5 C4 C3 120.000 3.000
3A3 C8 C4 C3 120.000 3.000
3A3 C4 C8 H8 120.000 3.000
3A3 C4 C8 C22 120.000 3.000
3A3 H8 C8 C22 120.000 3.000
3A3 C8 C22 H22 120.000 3.000
3A3 C8 C22 C15 120.000 3.000
3A3 H22 C22 C15 120.000 3.000
3A3 C22 C15 O17 120.000 3.000
3A3 C22 C15 C10 120.000 3.000
3A3 O17 C15 C10 120.000 3.000
3A3 C15 O17 C19 120.000 3.000
3A3 O17 C19 H191 109.470 3.000
3A3 O17 C19 H192 109.470 3.000
3A3 O17 C19 C11 109.470 3.000
3A3 H191 C19 H192 107.900 3.000
3A3 H191 C19 C11 109.470 3.000
3A3 H192 C19 C11 109.470 3.000
3A3 C19 C11 O24 118.500 3.000
3A3 C19 C11 O14 118.500 3.000
3A3 O24 C11 O14 123.000 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
3A3 var_1 O13 C12 C20 O18 0.078 20.000 3
3A3 var_2 C12 C20 O18 C16 179.958 20.000 1
3A3 var_3 C20 O18 C16 C21 0.006 20.000 1
3A3 CONST_1 O18 C16 C9 C2 180.000 0.000 0
3A3 CONST_2 O18 C16 C21 C7 180.000 0.000 0
3A3 CONST_3 C16 C21 C7 C5 0.000 0.000 0
3A3 CONST_4 C21 C7 C5 C4 180.000 0.000 0
3A3 CONST_5 C7 C5 C2 C1 180.000 0.000 0
3A3 CONST_6 C5 C2 C9 C16 0.000 0.000 0
3A3 CONST_7 C5 C2 C1 C3 0.000 0.000 0
3A3 CONST_8 C2 C1 N6 O23 -0.230 0.000 0
3A3 var_4 C1 N6 O23 H23 -179.989 20.000 1
3A3 CONST_9 C2 C1 C3 C10 180.000 0.000 0
3A3 CONST_10 C1 C3 C10 C15 180.000 0.000 0
3A3 CONST_11 C7 C5 C4 C8 0.000 0.000 0
3A3 CONST_12 C5 C4 C3 C1 0.000 0.000 0
3A3 CONST_13 C5 C4 C8 C22 180.000 0.000 0
3A3 CONST_14 C4 C8 C22 C15 0.000 0.000 0
3A3 CONST_15 C8 C22 C15 O17 180.000 0.000 0
3A3 CONST_16 C22 C15 C10 C3 0.000 0.000 0
3A3 var_5 C22 C15 O17 C19 0.048 20.000 1
3A3 var_6 C15 O17 C19 C11 179.960 20.000 1
3A3 var_7 O17 C19 C11 O14 0.035 20.000 3
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
3A3 plan-1 C11 0.020
3A3 plan-1 O24 0.020
3A3 plan-1 O14 0.020
3A3 plan-1 C19 0.020
3A3 plan-2 C15 0.020
3A3 plan-2 O17 0.020
3A3 plan-2 C10 0.020
3A3 plan-2 C22 0.020
3A3 plan-2 C8 0.020
3A3 plan-2 C3 0.020
3A3 plan-2 H10 0.020
3A3 plan-2 H22 0.020
3A3 plan-2 C4 0.020
3A3 plan-2 H8 0.020
3A3 plan-2 C5 0.020
3A3 plan-2 C1 0.020
3A3 plan-2 N6 0.020
3A3 plan-2 C2 0.020
3A3 plan-2 O23 0.020
3A3 plan-2 C9 0.020
3A3 plan-2 C7 0.020
3A3 plan-2 C21 0.020
3A3 plan-2 C16 0.020
3A3 plan-2 H9 0.020
3A3 plan-2 H7 0.020
3A3 plan-2 H21 0.020
3A3 plan-2 O18 0.020
3A3 plan-3 C12 0.020
3A3 plan-3 C20 0.020
3A3 plan-3 O25 0.020
3A3 plan-3 O13 0.020
# ------------------------------------------------------
|
