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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
CPU CPU '. ' non-polymer 43 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPU
#
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
CPU O1 O O 0.000 0.000 0.000 0.000
CPU C10 C C 0.000 -0.706 -0.748 0.650
CPU N2 N NH1 0.000 -0.287 -1.998 0.924
CPU HN2 H H 0.000 -0.872 -2.619 1.464
CPU C11 C CH1 0.000 1.016 -2.458 0.440
CPU H11 H H 0.000 1.704 -1.604 0.372
CPU C16 C CH2 0.000 0.854 -3.091 -0.942
CPU H161 H H 0.000 0.447 -2.352 -1.635
CPU H162 H H 0.000 0.170 -3.940 -0.875
CPU C15 C CH2 0.000 2.215 -3.571 -1.447
CPU H151 H H 0.000 2.897 -2.721 -1.515
CPU H152 H H 0.000 2.098 -4.021 -2.435
CPU C14 C CH2 0.000 2.784 -4.607 -0.477
CPU H141 H H 0.000 3.756 -4.949 -0.839
CPU H142 H H 0.000 2.102 -5.457 -0.411
CPU C13 C CH2 0.000 2.948 -3.975 0.906
CPU H131 H H 0.000 3.632 -3.126 0.839
CPU H132 H H 0.000 3.354 -4.715 1.598
CPU C12 C CH2 0.000 1.585 -3.494 1.411
CPU H122 H H 0.000 1.703 -3.044 2.399
CPU H121 H H 0.000 0.903 -4.344 1.479
CPU N1 N NH1 0.000 -1.907 -0.325 1.090
CPU HN1 H H 0.000 -2.493 -0.946 1.630
CPU C9 C CH2 0.000 -2.364 1.031 0.786
CPU H92 H H 0.000 -2.418 1.163 -0.296
CPU H91 H H 0.000 -1.660 1.754 1.205
CPU C8 C CH2 0.000 -3.748 1.252 1.398
CPU H82 H H 0.000 -3.692 1.120 2.481
CPU H81 H H 0.000 -4.450 0.528 0.980
CPU C7 C CH2 0.000 -4.226 2.671 1.080
CPU H72 H H 0.000 -4.280 2.802 -0.002
CPU H71 H H 0.000 -3.522 3.394 1.498
CPU C6 C CR6 0.000 -5.590 2.889 1.683
CPU C1 C CR16 0.000 -5.707 3.386 2.966
CPU H1 H H 0.000 -4.819 3.619 3.540
CPU C5 C CR16 0.000 -6.724 2.597 0.949
CPU H5 H H 0.000 -6.632 2.215 -0.060
CPU C4 C CR16 0.000 -7.975 2.793 1.502
CPU H4 H H 0.000 -8.864 2.558 0.929
CPU C3 C CR16 0.000 -8.092 3.289 2.787
CPU H3 H H 0.000 -9.073 3.446 3.220
CPU C2 C CR16 0.000 -6.959 3.585 3.519
CPU H2 H H 0.000 -7.050 3.973 4.526
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
CPU O1 n/a C10 START
CPU C10 O1 N1 .
CPU N2 C10 C11 .
CPU HN2 N2 . .
CPU C11 N2 C16 .
CPU H11 C11 . .
CPU C16 C11 C15 .
CPU H161 C16 . .
CPU H162 C16 . .
CPU C15 C16 C14 .
CPU H151 C15 . .
CPU H152 C15 . .
CPU C14 C15 C13 .
CPU H141 C14 . .
CPU H142 C14 . .
CPU C13 C14 C12 .
CPU H131 C13 . .
CPU H132 C13 . .
CPU C12 C13 H121 .
CPU H122 C12 . .
CPU H121 C12 . .
CPU N1 C10 C9 .
CPU HN1 N1 . .
CPU C9 N1 C8 .
CPU H92 C9 . .
CPU H91 C9 . .
CPU C8 C9 C7 .
CPU H82 C8 . .
CPU H81 C8 . .
CPU C7 C8 C6 .
CPU H72 C7 . .
CPU H71 C7 . .
CPU C6 C7 C5 .
CPU C1 C6 H1 .
CPU H1 C1 . .
CPU C5 C6 C4 .
CPU H5 C5 . .
CPU C4 C5 C3 .
CPU H4 C4 . .
CPU C3 C4 C2 .
CPU H3 C3 . .
CPU C2 C3 H2 .
CPU H2 C2 . END
CPU C1 C2 . ADD
CPU C11 C12 . 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
CPU C1 C2 double 1.390 0.020
CPU C1 C6 single 1.390 0.020
CPU H1 C1 single 1.083 0.020
CPU C2 C3 single 1.390 0.020
CPU H2 C2 single 1.083 0.020
CPU C3 C4 double 1.390 0.020
CPU H3 C3 single 1.083 0.020
CPU C4 C5 single 1.390 0.020
CPU H4 C4 single 1.083 0.020
CPU C5 C6 double 1.390 0.020
CPU H5 C5 single 1.083 0.020
CPU C6 C7 single 1.511 0.020
CPU C9 N1 single 1.450 0.020
CPU N1 C10 single 1.330 0.020
CPU HN1 N1 single 1.010 0.020
CPU C7 C8 single 1.524 0.020
CPU H72 C7 single 1.092 0.020
CPU H71 C7 single 1.092 0.020
CPU C8 C9 single 1.524 0.020
CPU H82 C8 single 1.092 0.020
CPU H81 C8 single 1.092 0.020
CPU H92 C9 single 1.092 0.020
CPU H91 C9 single 1.092 0.020
CPU C10 O1 double 1.220 0.020
CPU N2 C10 single 1.330 0.020
CPU C11 N2 single 1.450 0.020
CPU HN2 N2 single 1.010 0.020
CPU C11 C12 single 1.524 0.020
CPU C16 C11 single 1.524 0.020
CPU H11 C11 single 1.099 0.020
CPU C12 C13 single 1.524 0.020
CPU H121 C12 single 1.092 0.020
CPU H122 C12 single 1.092 0.020
CPU C13 C14 single 1.524 0.020
CPU H131 C13 single 1.092 0.020
CPU H132 C13 single 1.092 0.020
CPU C14 C15 single 1.524 0.020
CPU H141 C14 single 1.092 0.020
CPU H142 C14 single 1.092 0.020
CPU C15 C16 single 1.524 0.020
CPU H151 C15 single 1.092 0.020
CPU H152 C15 single 1.092 0.020
CPU H161 C16 single 1.092 0.020
CPU H162 C16 single 1.092 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
CPU O1 C10 N2 123.000 3.000
CPU O1 C10 N1 123.000 3.000
CPU N2 C10 N1 120.000 3.000
CPU C10 N2 HN2 120.000 3.000
CPU C10 N2 C11 121.500 3.000
CPU HN2 N2 C11 118.500 3.000
CPU N2 C11 H11 108.550 3.000
CPU N2 C11 C16 110.000 3.000
CPU N2 C11 C12 110.000 3.000
CPU H11 C11 C16 108.340 3.000
CPU H11 C11 C12 108.340 3.000
CPU C16 C11 C12 109.470 3.000
CPU C11 C16 H161 109.470 3.000
CPU C11 C16 H162 109.470 3.000
CPU C11 C16 C15 111.000 3.000
CPU H161 C16 H162 107.900 3.000
CPU H161 C16 C15 109.470 3.000
CPU H162 C16 C15 109.470 3.000
CPU C16 C15 H151 109.470 3.000
CPU C16 C15 H152 109.470 3.000
CPU C16 C15 C14 111.000 3.000
CPU H151 C15 H152 107.900 3.000
CPU H151 C15 C14 109.470 3.000
CPU H152 C15 C14 109.470 3.000
CPU C15 C14 H141 109.470 3.000
CPU C15 C14 H142 109.470 3.000
CPU C15 C14 C13 111.000 3.000
CPU H141 C14 H142 107.900 3.000
CPU H141 C14 C13 109.470 3.000
CPU H142 C14 C13 109.470 3.000
CPU C14 C13 H131 109.470 3.000
CPU C14 C13 H132 109.470 3.000
CPU C14 C13 C12 111.000 3.000
CPU H131 C13 H132 107.900 3.000
CPU H131 C13 C12 109.470 3.000
CPU H132 C13 C12 109.470 3.000
CPU C13 C12 H122 109.470 3.000
CPU C13 C12 H121 109.470 3.000
CPU C13 C12 C11 111.000 3.000
CPU H122 C12 H121 107.900 3.000
CPU H122 C12 C11 109.470 3.000
CPU H121 C12 C11 109.470 3.000
CPU C10 N1 HN1 120.000 3.000
CPU C10 N1 C9 121.500 3.000
CPU HN1 N1 C9 118.500 3.000
CPU N1 C9 H92 109.470 3.000
CPU N1 C9 H91 109.470 3.000
CPU N1 C9 C8 112.000 3.000
CPU H92 C9 H91 107.900 3.000
CPU H92 C9 C8 109.470 3.000
CPU H91 C9 C8 109.470 3.000
CPU C9 C8 H82 109.470 3.000
CPU C9 C8 H81 109.470 3.000
CPU C9 C8 C7 111.000 3.000
CPU H82 C8 H81 107.900 3.000
CPU H82 C8 C7 109.470 3.000
CPU H81 C8 C7 109.470 3.000
CPU C8 C7 H72 109.470 3.000
CPU C8 C7 H71 109.470 3.000
CPU C8 C7 C6 109.470 3.000
CPU H72 C7 H71 107.900 3.000
CPU H72 C7 C6 109.470 3.000
CPU H71 C7 C6 109.470 3.000
CPU C7 C6 C1 120.000 3.000
CPU C7 C6 C5 120.000 3.000
CPU C1 C6 C5 120.000 3.000
CPU C6 C1 H1 120.000 3.000
CPU C6 C1 C2 120.000 3.000
CPU H1 C1 C2 120.000 3.000
CPU C6 C5 H5 120.000 3.000
CPU C6 C5 C4 120.000 3.000
CPU H5 C5 C4 120.000 3.000
CPU C5 C4 H4 120.000 3.000
CPU C5 C4 C3 120.000 3.000
CPU H4 C4 C3 120.000 3.000
CPU C4 C3 H3 120.000 3.000
CPU C4 C3 C2 120.000 3.000
CPU H3 C3 C2 120.000 3.000
CPU C3 C2 H2 120.000 3.000
CPU C3 C2 C1 120.000 3.000
CPU H2 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
CPU CONST_1 O1 C10 N2 C11 0.000 0.000 0
CPU var_1 C10 N2 C11 C16 -89.996 20.000 3
CPU var_2 N2 C11 C12 C13 180.000 20.000 3
CPU var_3 N2 C11 C16 C15 180.000 20.000 3
CPU var_4 C11 C16 C15 C14 60.000 20.000 3
CPU var_5 C16 C15 C14 C13 -60.000 20.000 3
CPU var_6 C15 C14 C13 C12 60.000 20.000 3
CPU var_7 C14 C13 C12 C11 -60.000 20.000 3
CPU CONST_2 O1 C10 N1 C9 0.000 0.000 0
CPU var_8 C10 N1 C9 C8 -179.973 20.000 3
CPU var_9 N1 C9 C8 C7 -179.981 20.000 3
CPU var_10 C9 C8 C7 C6 -179.986 20.000 3
CPU var_11 C8 C7 C6 C5 -90.293 20.000 2
CPU CONST_3 C7 C6 C1 C2 180.000 0.000 0
CPU CONST_4 C6 C1 C2 C3 0.000 0.000 0
CPU CONST_5 C7 C6 C5 C4 180.000 0.000 0
CPU CONST_6 C6 C5 C4 C3 0.000 0.000 0
CPU CONST_7 C5 C4 C3 C2 0.000 0.000 0
CPU CONST_8 C4 C3 C2 C1 0.000 0.000 0
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
CPU chir_01 C11 N2 C12 C16 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
CPU plan-1 C1 0.020
CPU plan-1 C2 0.020
CPU plan-1 C6 0.020
CPU plan-1 H1 0.020
CPU plan-1 C3 0.020
CPU plan-1 C4 0.020
CPU plan-1 C5 0.020
CPU plan-1 H2 0.020
CPU plan-1 H3 0.020
CPU plan-1 H4 0.020
CPU plan-1 H5 0.020
CPU plan-1 C7 0.020
CPU plan-2 N1 0.020
CPU plan-2 C9 0.020
CPU plan-2 C10 0.020
CPU plan-2 HN1 0.020
CPU plan-3 C10 0.020
CPU plan-3 N1 0.020
CPU plan-3 O1 0.020
CPU plan-3 N2 0.020
CPU plan-3 HN1 0.020
CPU plan-3 HN2 0.020
CPU plan-4 N2 0.020
CPU plan-4 C10 0.020
CPU plan-4 C11 0.020
CPU plan-4 HN2 0.020
# ------------------------------------------------------
|
