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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
0A3 0A3 '"(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-t' non-polymer 42 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0A3
#
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
0A3 O12 O O 0.000 0.000 0.000 0.000
0A3 C11 C C 0.000 -1.123 0.419 -0.201
0A3 C13 C C 0.000 -1.317 1.781 -0.752
0A3 C14 C CR5 0.000 -2.680 2.341 -0.876
0A3 N19 N NRD5 0.000 -3.758 1.707 -0.412
0A3 C17 C CR5 0.000 -4.900 2.298 -0.573
0A3 N18 N NH2 0.000 -6.123 1.800 -0.158
0A3 HB2 H H 0.000 -6.181 0.905 0.319
0A3 HA1 H H 0.000 -6.977 2.323 -0.326
0A3 S16 S S2 0.000 -4.658 3.828 -1.410
0A3 C15 C CR15 0.000 -2.923 3.526 -1.469
0A3 H15 H H 0.000 -2.180 4.181 -1.908
0A3 N16 N N 0.000 -0.287 2.485 -1.128
0A3 O17 O O2 0.000 1.023 1.993 -0.912
0A3 C18 C CH3 0.000 2.056 2.867 -1.373
0A3 H183 H H 0.000 1.984 3.796 -0.870
0A3 H182 H H 0.000 3.001 2.432 -1.177
0A3 H181 H H 0.000 1.948 3.022 -2.416
0A3 N10 N NH1 0.000 -2.191 -0.355 0.076
0A3 H10 H H 0.000 -3.119 -0.040 -0.168
0A3 C7 C CH1 0.000 -2.006 -1.652 0.731
0A3 H7 H H 0.000 -1.172 -1.586 1.444
0A3 C8 C C 0.000 -1.697 -2.700 -0.308
0A3 O9 O OC -0.500 -1.637 -2.383 -1.516
0A3 OG O OC -0.500 -1.502 -3.886 0.039
0A3 C6 C CH1 0.000 -3.286 -2.034 1.477
0A3 H6 H H 0.000 -3.506 -1.285 2.250
0A3 S1 S S2 0.000 -4.677 -2.146 0.305
0A3 N5 N NH1 0.000 -3.129 -3.360 2.094
0A3 H5 H H 0.000 -2.206 -3.757 2.193
0A3 C4 C C 0.000 -4.233 -4.073 2.542
0A3 "C4'" C C 0.000 -3.957 -5.215 3.433
0A3 O4B O OC -0.500 -2.777 -5.559 3.663
0A3 O4A O OC -0.500 -4.905 -5.840 3.959
0A3 C3 C C 0.000 -5.495 -3.843 2.261
0A3 "C3'" C CH3 0.000 -6.514 -4.778 2.860
0A3 "H3'3" H H 0.000 -6.326 -5.766 2.529
0A3 "H3'2" H H 0.000 -6.450 -4.742 3.917
0A3 "H3'1" H H 0.000 -7.486 -4.484 2.557
0A3 C2 C CH2 0.000 -6.011 -2.731 1.394
0A3 H2C2 H H 0.000 -6.356 -1.908 2.024
0A3 H2C1 H H 0.000 -6.843 -3.098 0.789
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
0A3 O12 n/a C11 START
0A3 C11 O12 N10 .
0A3 C13 C11 N16 .
0A3 C14 C13 N19 .
0A3 N19 C14 C17 .
0A3 C17 N19 S16 .
0A3 N18 C17 HA1 .
0A3 HB2 N18 . .
0A3 HA1 N18 . .
0A3 S16 C17 C15 .
0A3 C15 S16 H15 .
0A3 H15 C15 . .
0A3 N16 C13 O17 .
0A3 O17 N16 C18 .
0A3 C18 O17 H181 .
0A3 H183 C18 . .
0A3 H182 C18 . .
0A3 H181 C18 . .
0A3 N10 C11 C7 .
0A3 H10 N10 . .
0A3 C7 N10 C6 .
0A3 H7 C7 . .
0A3 C8 C7 OG .
0A3 O9 C8 . .
0A3 OG C8 . .
0A3 C6 C7 N5 .
0A3 H6 C6 . .
0A3 S1 C6 . .
0A3 N5 C6 C4 .
0A3 H5 N5 . .
0A3 C4 N5 C3 .
0A3 "C4'" C4 O4A .
0A3 O4B "C4'" . .
0A3 O4A "C4'" . .
0A3 C3 C4 C2 .
0A3 "C3'" C3 "H3'1" .
0A3 "H3'3" "C3'" . .
0A3 "H3'2" "C3'" . .
0A3 "H3'1" "C3'" . .
0A3 C2 C3 H2C1 .
0A3 H2C2 C2 . .
0A3 H2C1 C2 . END
0A3 S1 C2 . ADD
0A3 C14 C15 . 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
0A3 OG C8 deloc 1.250 0.020
0A3 S1 C2 single 1.762 0.020
0A3 S1 C6 single 1.765 0.020
0A3 C2 C3 single 1.510 0.020
0A3 H2C1 C2 single 1.092 0.020
0A3 H2C2 C2 single 1.092 0.020
0A3 "C3'" C3 single 1.500 0.020
0A3 C3 C4 double 1.330 0.020
0A3 "H3'1" "C3'" single 1.059 0.020
0A3 "H3'2" "C3'" single 1.059 0.020
0A3 "H3'3" "C3'" single 1.059 0.020
0A3 "C4'" C4 single 1.460 0.020
0A3 C4 N5 single 1.330 0.020
0A3 O4A "C4'" deloc 1.250 0.020
0A3 O4B "C4'" deloc 1.250 0.020
0A3 N5 C6 single 1.450 0.020
0A3 H5 N5 single 1.010 0.020
0A3 C6 C7 single 1.524 0.020
0A3 H6 C6 single 1.099 0.020
0A3 C8 C7 single 1.500 0.020
0A3 C7 N10 single 1.450 0.020
0A3 H7 C7 single 1.099 0.020
0A3 O9 C8 deloc 1.250 0.020
0A3 N10 C11 single 1.330 0.020
0A3 H10 N10 single 1.010 0.020
0A3 C11 O12 double 1.220 0.020
0A3 C13 C11 single 1.460 0.020
0A3 N16 C13 double 1.260 0.020
0A3 C14 C13 single 1.490 0.020
0A3 O17 N16 single 1.255 0.020
0A3 C18 O17 single 1.426 0.020
0A3 H181 C18 single 1.059 0.020
0A3 H182 C18 single 1.059 0.020
0A3 H183 C18 single 1.059 0.020
0A3 C14 C15 double 1.387 0.020
0A3 N19 C14 single 1.350 0.020
0A3 C15 S16 single 1.745 0.020
0A3 H15 C15 single 1.083 0.020
0A3 S16 C17 single 1.745 0.020
0A3 N18 C17 single 1.355 0.020
0A3 C17 N19 double 1.350 0.020
0A3 HA1 N18 single 1.010 0.020
0A3 HB2 N18 single 1.010 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
0A3 O12 C11 C13 120.500 3.000
0A3 O12 C11 N10 123.000 3.000
0A3 C13 C11 N10 120.000 3.000
0A3 C11 C13 C14 120.000 3.000
0A3 C11 C13 N16 116.500 3.000
0A3 C14 C13 N16 120.000 3.000
0A3 C13 C14 N19 126.000 3.000
0A3 C13 C14 C15 126.000 3.000
0A3 N19 C14 C15 108.000 3.000
0A3 C14 N19 C17 108.000 3.000
0A3 N19 C17 N18 108.000 3.000
0A3 N19 C17 S16 108.000 3.000
0A3 N18 C17 S16 108.000 3.000
0A3 C17 N18 HB2 120.000 3.000
0A3 C17 N18 HA1 120.000 3.000
0A3 HB2 N18 HA1 120.000 3.000
0A3 C17 S16 C15 90.135 3.000
0A3 S16 C15 H15 108.000 3.000
0A3 S16 C15 C14 108.000 3.000
0A3 H15 C15 C14 126.000 3.000
0A3 C13 N16 O17 120.000 3.000
0A3 N16 O17 C18 120.000 3.000
0A3 O17 C18 H183 109.470 3.000
0A3 O17 C18 H182 109.470 3.000
0A3 O17 C18 H181 109.470 3.000
0A3 H183 C18 H182 109.470 3.000
0A3 H183 C18 H181 109.470 3.000
0A3 H182 C18 H181 109.470 3.000
0A3 C11 N10 H10 120.000 3.000
0A3 C11 N10 C7 121.500 3.000
0A3 H10 N10 C7 118.500 3.000
0A3 N10 C7 H7 108.550 3.000
0A3 N10 C7 C8 111.600 3.000
0A3 N10 C7 C6 110.000 3.000
0A3 H7 C7 C8 108.810 3.000
0A3 H7 C7 C6 108.340 3.000
0A3 C8 C7 C6 109.470 3.000
0A3 C7 C8 O9 118.500 3.000
0A3 C7 C8 OG 118.500 3.000
0A3 O9 C8 OG 123.000 3.000
0A3 C7 C6 H6 108.340 3.000
0A3 C7 C6 S1 109.500 3.000
0A3 C7 C6 N5 110.000 3.000
0A3 H6 C6 S1 109.500 3.000
0A3 H6 C6 N5 108.550 3.000
0A3 S1 C6 N5 109.500 3.000
0A3 C6 S1 C2 101.243 3.000
0A3 C6 N5 H5 118.500 3.000
0A3 C6 N5 C4 121.500 3.000
0A3 H5 N5 C4 120.000 3.000
0A3 N5 C4 "C4'" 120.000 3.000
0A3 N5 C4 C3 120.000 3.000
0A3 "C4'" C4 C3 120.000 3.000
0A3 C4 "C4'" O4B 120.000 3.000
0A3 C4 "C4'" O4A 120.000 3.000
0A3 O4B "C4'" O4A 123.000 3.000
0A3 C4 C3 "C3'" 120.000 3.000
0A3 C4 C3 C2 120.000 3.000
0A3 "C3'" C3 C2 120.000 3.000
0A3 C3 "C3'" "H3'3" 109.470 3.000
0A3 C3 "C3'" "H3'2" 109.470 3.000
0A3 C3 "C3'" "H3'1" 109.470 3.000
0A3 "H3'3" "C3'" "H3'2" 109.470 3.000
0A3 "H3'3" "C3'" "H3'1" 109.470 3.000
0A3 "H3'2" "C3'" "H3'1" 109.470 3.000
0A3 C3 C2 H2C2 109.470 3.000
0A3 C3 C2 H2C1 109.470 3.000
0A3 C3 C2 S1 109.500 3.000
0A3 H2C2 C2 H2C1 107.900 3.000
0A3 H2C2 C2 S1 109.500 3.000
0A3 H2C1 C2 S1 109.500 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
0A3 var_1 O12 C11 C13 N16 5.882 20.000 1
0A3 var_2 C11 C13 C14 N19 5.293 20.000 1
0A3 CONST_1 C13 C14 C15 S16 180.000 0.000 0
0A3 CONST_2 C13 C14 N19 C17 180.000 0.000 0
0A3 CONST_3 C14 N19 C17 S16 0.000 0.000 0
0A3 CONST_4 N19 C17 N18 HA1 -179.742 0.000 0
0A3 CONST_5 N19 C17 S16 C15 0.000 0.000 0
0A3 CONST_6 C17 S16 C15 C14 0.000 0.000 0
0A3 CONST_7 C11 C13 N16 O17 0.000 0.000 0
0A3 var_3 C13 N16 O17 C18 179.976 20.000 1
0A3 var_4 N16 O17 C18 H181 -60.010 20.000 1
0A3 CONST_8 O12 C11 N10 C7 0.000 0.000 0
0A3 var_5 C11 N10 C7 C6 155.000 20.000 3
0A3 var_6 N10 C7 C8 OG 179.999 20.000 3
0A3 var_7 N10 C7 C6 N5 177.760 20.000 3
0A3 var_8 C7 C6 S1 C2 180.000 20.000 1
0A3 var_9 C6 S1 C2 C3 -60.000 20.000 1
0A3 var_10 C7 C6 N5 C4 -150.000 20.000 3
0A3 CONST_9 C6 N5 C4 C3 0.000 0.000 0
0A3 var_11 N5 C4 "C4'" O4A 174.444 20.000 1
0A3 var_12 N5 C4 C3 C2 0.000 20.000 1
0A3 var_13 C4 C3 "C3'" "H3'1" -179.967 20.000 1
0A3 var_14 C4 C3 C2 S1 30.000 20.000 3
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
0A3 chir_01 C6 S1 N5 C7 negativ
0A3 chir_02 C7 C6 C8 N10 negativ
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
0A3 plan-1 C3 0.020
0A3 plan-1 C2 0.020
0A3 plan-1 "C3'" 0.020
0A3 plan-1 C4 0.020
0A3 plan-2 C4 0.020
0A3 plan-2 C3 0.020
0A3 plan-2 "C4'" 0.020
0A3 plan-2 N5 0.020
0A3 plan-2 H5 0.020
0A3 plan-3 "C4'" 0.020
0A3 plan-3 C4 0.020
0A3 plan-3 O4A 0.020
0A3 plan-3 O4B 0.020
0A3 plan-4 N5 0.020
0A3 plan-4 C4 0.020
0A3 plan-4 C6 0.020
0A3 plan-4 H5 0.020
0A3 plan-5 C8 0.020
0A3 plan-5 OG 0.020
0A3 plan-5 C7 0.020
0A3 plan-5 O9 0.020
0A3 plan-6 N10 0.020
0A3 plan-6 C7 0.020
0A3 plan-6 C11 0.020
0A3 plan-6 H10 0.020
0A3 plan-7 C11 0.020
0A3 plan-7 N10 0.020
0A3 plan-7 O12 0.020
0A3 plan-7 C13 0.020
0A3 plan-7 H10 0.020
0A3 plan-8 C13 0.020
0A3 plan-8 C11 0.020
0A3 plan-8 N16 0.020
0A3 plan-8 C14 0.020
0A3 plan-8 O17 0.020
0A3 plan-9 C14 0.020
0A3 plan-9 C13 0.020
0A3 plan-9 C15 0.020
0A3 plan-9 N19 0.020
0A3 plan-9 S16 0.020
0A3 plan-9 C17 0.020
0A3 plan-9 H15 0.020
0A3 plan-9 N18 0.020
0A3 plan-9 HB2 0.020
0A3 plan-9 HA1 0.020
0A3 plan-10 N18 0.020
0A3 plan-10 C17 0.020
0A3 plan-10 HA1 0.020
0A3 plan-10 HB2 0.020
# ------------------------------------------------------
|
