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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
ABX ABX '5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-' non-polymer 44 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABX
#
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
ABX O4 O O -0.500 0.000 0.000 0.000
ABX C13 C C 0.000 -0.655 0.861 -0.628
ABX O5 O O2 -0.500 -0.082 1.879 -1.075
ABX C14 C CH3 0.000 1.386 2.136 -0.898
ABX H143 H H 0.000 1.955 1.362 -1.357
ABX H142 H H 0.000 1.656 3.065 -1.344
ABX H141 H H 0.000 1.634 2.171 0.137
ABX C1 C CH1 0.000 -2.134 0.673 -0.844
ABX H1 H H 0.000 -2.369 0.654 -1.918
ABX C4 C CH2 0.000 -2.940 1.786 -0.127
ABX H41 H H 0.000 -3.093 2.673 -0.746
ABX H42 H H 0.000 -2.506 2.083 0.830
ABX C3 C CH1 0.000 -4.299 1.083 0.116
ABX H3 H H 0.000 -4.918 1.124 -0.791
ABX C5 C C 0.000 -5.021 1.722 1.274
ABX O2 O OC -0.500 -4.990 1.184 2.403
ABX O1 O OC -0.500 -5.651 2.789 1.106
ABX N1 N NH1 0.000 -3.947 -0.318 0.435
ABX HN1 H H 0.000 -4.514 -0.961 0.968
ABX C2 C CH1 0.000 -2.626 -0.618 -0.156
ABX H2 H H 0.000 -1.922 -0.911 0.635
ABX C8 C CH1 0.000 -2.759 -1.748 -1.179
ABX H8 H H 0.000 -3.567 -1.511 -1.884
ABX C9 C CH2 0.000 -3.081 -3.055 -0.454
ABX H91 H H 0.000 -2.340 -3.229 0.328
ABX H92 H H 0.000 -3.056 -3.882 -1.168
ABX C10 C CH1 0.000 -4.474 -2.962 0.172
ABX H10 H H 0.000 -4.505 -2.115 0.871
ABX C12 C CH3 0.000 -4.782 -4.257 0.927
ABX H123 H H 0.000 -5.746 -4.193 1.361
ABX H122 H H 0.000 -4.752 -5.075 0.254
ABX H121 H H 0.000 -4.062 -4.403 1.690
ABX C11 C CH3 0.000 -5.516 -2.753 -0.929
ABX H113 H H 0.000 -6.470 -2.610 -0.491
ABX H112 H H 0.000 -5.260 -1.900 -1.502
ABX H111 H H 0.000 -5.542 -3.605 -1.558
ABX N2 N NH1 0.000 -1.499 -1.893 -1.912
ABX HN2 H H 0.000 -0.624 -1.657 -1.465
ABX C6 C C 0.000 -1.506 -2.343 -3.182
ABX O3 O O 0.000 -2.559 -2.540 -3.750
ABX C7 C CH3 0.000 -0.205 -2.601 -3.898
ABX H73 H H 0.000 -0.153 -3.620 -4.183
ABX H72 H H 0.000 -0.148 -1.990 -4.762
ABX H71 H H 0.000 0.606 -2.376 -3.253
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
ABX O4 n/a C13 START
ABX C13 O4 C1 .
ABX O5 C13 C14 .
ABX C14 O5 H141 .
ABX H143 C14 . .
ABX H142 C14 . .
ABX H141 C14 . .
ABX C1 C13 C4 .
ABX H1 C1 . .
ABX C4 C1 C3 .
ABX H41 C4 . .
ABX H42 C4 . .
ABX C3 C4 N1 .
ABX H3 C3 . .
ABX C5 C3 O1 .
ABX O2 C5 . .
ABX O1 C5 . .
ABX N1 C3 C2 .
ABX HN1 N1 . .
ABX C2 N1 C8 .
ABX H2 C2 . .
ABX C8 C2 N2 .
ABX H8 C8 . .
ABX C9 C8 C10 .
ABX H91 C9 . .
ABX H92 C9 . .
ABX C10 C9 C11 .
ABX H10 C10 . .
ABX C12 C10 H121 .
ABX H123 C12 . .
ABX H122 C12 . .
ABX H121 C12 . .
ABX C11 C10 H111 .
ABX H113 C11 . .
ABX H112 C11 . .
ABX H111 C11 . .
ABX N2 C8 C6 .
ABX HN2 N2 . .
ABX C6 N2 C7 .
ABX O3 C6 . .
ABX C7 C6 H71 .
ABX H73 C7 . .
ABX H72 C7 . .
ABX H71 C7 . END
ABX 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
ABX C1 C2 single 1.524 0.020
ABX C4 C1 single 1.524 0.020
ABX C1 C13 single 1.500 0.020
ABX H1 C1 single 1.099 0.020
ABX C2 N1 single 1.450 0.020
ABX C8 C2 single 1.524 0.020
ABX H2 C2 single 1.099 0.020
ABX N1 C3 single 1.450 0.020
ABX HN1 N1 single 1.010 0.020
ABX C3 C4 single 1.524 0.020
ABX C5 C3 single 1.500 0.020
ABX H3 C3 single 1.099 0.020
ABX H41 C4 single 1.092 0.020
ABX H42 C4 single 1.092 0.020
ABX O1 C5 deloc 1.250 0.020
ABX O2 C5 deloc 1.250 0.020
ABX C6 N2 single 1.330 0.020
ABX N2 C8 single 1.450 0.020
ABX HN2 N2 single 1.010 0.020
ABX C7 C6 single 1.500 0.020
ABX O3 C6 double 1.220 0.020
ABX H71 C7 single 1.059 0.020
ABX H72 C7 single 1.059 0.020
ABX H73 C7 single 1.059 0.020
ABX C9 C8 single 1.524 0.020
ABX H8 C8 single 1.099 0.020
ABX C10 C9 single 1.524 0.020
ABX H91 C9 single 1.092 0.020
ABX H92 C9 single 1.092 0.020
ABX C11 C10 single 1.524 0.020
ABX C12 C10 single 1.524 0.020
ABX H10 C10 single 1.099 0.020
ABX H111 C11 single 1.059 0.020
ABX H112 C11 single 1.059 0.020
ABX H113 C11 single 1.059 0.020
ABX H121 C12 single 1.059 0.020
ABX H122 C12 single 1.059 0.020
ABX H123 C12 single 1.059 0.020
ABX C13 O4 deloc 1.220 0.020
ABX O5 C13 deloc 1.454 0.020
ABX C14 O5 single 1.426 0.020
ABX H141 C14 single 1.059 0.020
ABX H142 C14 single 1.059 0.020
ABX H143 C14 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
ABX O4 C13 O5 119.000 3.000
ABX O4 C13 C1 120.500 3.000
ABX O5 C13 C1 120.000 3.000
ABX C13 O5 C14 120.000 3.000
ABX O5 C14 H143 109.470 3.000
ABX O5 C14 H142 109.470 3.000
ABX O5 C14 H141 109.470 3.000
ABX H143 C14 H142 109.470 3.000
ABX H143 C14 H141 109.470 3.000
ABX H142 C14 H141 109.470 3.000
ABX C13 C1 H1 108.810 3.000
ABX C13 C1 C4 109.470 3.000
ABX C13 C1 C2 109.470 3.000
ABX H1 C1 C4 108.340 3.000
ABX H1 C1 C2 108.340 3.000
ABX C4 C1 C2 111.000 3.000
ABX C1 C4 H41 109.470 3.000
ABX C1 C4 H42 109.470 3.000
ABX C1 C4 C3 111.000 3.000
ABX H41 C4 H42 107.900 3.000
ABX H41 C4 C3 109.470 3.000
ABX H42 C4 C3 109.470 3.000
ABX C4 C3 H3 108.340 3.000
ABX C4 C3 C5 109.470 3.000
ABX C4 C3 N1 110.000 3.000
ABX H3 C3 C5 108.810 3.000
ABX H3 C3 N1 108.550 3.000
ABX C5 C3 N1 111.600 3.000
ABX C3 C5 O2 118.500 3.000
ABX C3 C5 O1 118.500 3.000
ABX O2 C5 O1 123.000 3.000
ABX C3 N1 HN1 118.500 3.000
ABX C3 N1 C2 120.000 3.000
ABX HN1 N1 C2 118.500 3.000
ABX N1 C2 H2 108.550 3.000
ABX N1 C2 C8 110.000 3.000
ABX N1 C2 C1 110.000 3.000
ABX H2 C2 C8 108.340 3.000
ABX H2 C2 C1 108.340 3.000
ABX C8 C2 C1 111.000 3.000
ABX C2 C8 H8 108.340 3.000
ABX C2 C8 C9 111.000 3.000
ABX C2 C8 N2 110.000 3.000
ABX H8 C8 C9 108.340 3.000
ABX H8 C8 N2 108.550 3.000
ABX C9 C8 N2 110.000 3.000
ABX C8 C9 H91 109.470 3.000
ABX C8 C9 H92 109.470 3.000
ABX C8 C9 C10 111.000 3.000
ABX H91 C9 H92 107.900 3.000
ABX H91 C9 C10 109.470 3.000
ABX H92 C9 C10 109.470 3.000
ABX C9 C10 H10 108.340 3.000
ABX C9 C10 C12 111.000 3.000
ABX C9 C10 C11 111.000 3.000
ABX H10 C10 C12 108.340 3.000
ABX H10 C10 C11 108.340 3.000
ABX C12 C10 C11 111.000 3.000
ABX C10 C12 H123 109.470 3.000
ABX C10 C12 H122 109.470 3.000
ABX C10 C12 H121 109.470 3.000
ABX H123 C12 H122 109.470 3.000
ABX H123 C12 H121 109.470 3.000
ABX H122 C12 H121 109.470 3.000
ABX C10 C11 H113 109.470 3.000
ABX C10 C11 H112 109.470 3.000
ABX C10 C11 H111 109.470 3.000
ABX H113 C11 H112 109.470 3.000
ABX H113 C11 H111 109.470 3.000
ABX H112 C11 H111 109.470 3.000
ABX C8 N2 HN2 118.500 3.000
ABX C8 N2 C6 121.500 3.000
ABX HN2 N2 C6 120.000 3.000
ABX N2 C6 O3 123.000 3.000
ABX N2 C6 C7 116.500 3.000
ABX O3 C6 C7 123.000 3.000
ABX C6 C7 H73 109.470 3.000
ABX C6 C7 H72 109.470 3.000
ABX C6 C7 H71 109.470 3.000
ABX H73 C7 H72 109.470 3.000
ABX H73 C7 H71 109.470 3.000
ABX H72 C7 H71 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
ABX var_1 O4 C13 O5 C14 0.026 20.000 1
ABX var_2 C13 O5 C14 H141 -59.124 20.000 1
ABX var_3 O4 C13 C1 C4 116.191 20.000 3
ABX var_4 C13 C1 C2 N1 150.000 20.000 3
ABX var_5 C13 C1 C4 C3 -150.000 20.000 3
ABX var_6 C1 C4 C3 N1 30.000 20.000 3
ABX var_7 C4 C3 C5 O1 80.037 20.000 3
ABX var_8 C4 C3 N1 C2 -30.000 20.000 3
ABX var_9 C3 N1 C2 C8 -120.000 20.000 3
ABX var_10 N1 C2 C8 N2 170.984 20.000 3
ABX var_11 C2 C8 C9 C10 66.733 20.000 3
ABX var_12 C8 C9 C10 C11 61.375 20.000 3
ABX var_13 C9 C10 C12 H121 59.989 20.000 3
ABX var_14 C9 C10 C11 H111 64.579 20.000 3
ABX var_15 C2 C8 N2 C6 -150.469 20.000 3
ABX CONST_1 C8 N2 C6 C7 180.000 0.000 0
ABX var_16 N2 C6 C7 H71 -0.050 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
ABX chir_01 C1 C2 C4 C13 negativ
ABX chir_02 C2 C1 N1 C8 negativ
ABX chir_03 C3 N1 C4 C5 positiv
ABX chir_04 C8 C2 N2 C9 negativ
ABX chir_05 C10 C9 C11 C12 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
ABX plan-1 N1 0.020
ABX plan-1 C2 0.020
ABX plan-1 C3 0.020
ABX plan-1 HN1 0.020
ABX plan-2 C5 0.020
ABX plan-2 C3 0.020
ABX plan-2 O1 0.020
ABX plan-2 O2 0.020
ABX plan-3 N2 0.020
ABX plan-3 C6 0.020
ABX plan-3 C8 0.020
ABX plan-3 HN2 0.020
ABX plan-4 C6 0.020
ABX plan-4 N2 0.020
ABX plan-4 C7 0.020
ABX plan-4 O3 0.020
ABX plan-4 HN2 0.020
ABX plan-5 C13 0.020
ABX plan-5 C1 0.020
ABX plan-5 O4 0.020
ABX plan-5 O5 0.020
# ------------------------------------------------------
|
