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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
UBP UBP '3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-' non-polymer 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UBP
#
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
UBP O1 O OC -0.500 0.000 0.000 0.000
UBP C10 C C 0.000 -0.446 -0.217 1.148
UBP O3 O OC -0.500 0.288 -0.048 2.147
UBP C3 C CH2 0.000 -1.869 -0.681 1.329
UBP H3 H H 0.000 -2.412 0.044 1.938
UBP H3A H H 0.000 -1.874 -1.651 1.829
UBP C1 C CH2 0.000 -2.541 -0.806 -0.039
UBP H1 H H 0.000 -1.995 -1.530 -0.648
UBP H1A H H 0.000 -2.535 0.165 -0.538
UBP N3 N NR6 0.000 -3.924 -1.258 0.137
UBP C2 C CR6 0.000 -4.910 -0.354 0.289
UBP O2 O O 0.000 -4.642 0.832 0.281
UBP C4 C CR6 0.000 -4.204 -2.577 0.145
UBP O4 O O 0.000 -3.313 -3.395 0.008
UBP C5 C CR16 0.000 -5.544 -3.001 0.315
UBP H5 H H 0.000 -5.789 -4.056 0.320
UBP C6 C CR16 0.000 -6.512 -2.074 0.472
UBP H6 H H 0.000 -7.542 -2.380 0.613
UBP N1 N NR6 0.000 -6.187 -0.745 0.452
UBP C7 C CH2 0.000 -7.239 0.262 0.616
UBP H7 H H 0.000 -6.823 1.147 1.100
UBP H7A H H 0.000 -8.041 -0.147 1.235
UBP C8 C CH1 0.000 -7.797 0.644 -0.756
UBP H8 H H 0.000 -8.296 -0.227 -1.204
UBP N8 N NH2 0.000 -6.698 1.081 -1.628
UBP HN8A H H 0.000 -6.505 0.591 -2.494
UBP HN8 H H 0.000 -6.125 1.876 -1.369
UBP C9 C C 0.000 -8.790 1.767 -0.600
UBP O91 O OC -0.500 -8.447 2.945 -0.842
UBP O92 O OC -0.500 -9.959 1.520 -0.228
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
UBP O1 n/a C10 START
UBP C10 O1 C3 .
UBP O3 C10 . .
UBP C3 C10 C1 .
UBP H3 C3 . .
UBP H3A C3 . .
UBP C1 C3 N3 .
UBP H1 C1 . .
UBP H1A C1 . .
UBP N3 C1 C4 .
UBP C2 N3 O2 .
UBP O2 C2 . .
UBP C4 N3 C5 .
UBP O4 C4 . .
UBP C5 C4 C6 .
UBP H5 C5 . .
UBP C6 C5 N1 .
UBP H6 C6 . .
UBP N1 C6 C7 .
UBP C7 N1 C8 .
UBP H7 C7 . .
UBP H7A C7 . .
UBP C8 C7 C9 .
UBP H8 C8 . .
UBP N8 C8 HN8 .
UBP HN8A N8 . .
UBP HN8 N8 . .
UBP C9 C8 O92 .
UBP O91 C9 . .
UBP O92 C9 . END
UBP N1 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
UBP N1 C6 single 1.337 0.020
UBP C7 N1 single 1.465 0.020
UBP N1 C2 single 1.410 0.020
UBP C2 N3 single 1.410 0.020
UBP O2 C2 double 1.250 0.020
UBP C4 N3 single 1.410 0.020
UBP N3 C1 single 1.465 0.020
UBP C5 C4 single 1.390 0.020
UBP O4 C4 double 1.250 0.020
UBP C6 C5 double 1.390 0.020
UBP H5 C5 single 1.083 0.020
UBP H6 C6 single 1.083 0.020
UBP C8 C7 single 1.524 0.020
UBP H7 C7 single 1.092 0.020
UBP H7A C7 single 1.092 0.020
UBP N8 C8 single 1.450 0.020
UBP C9 C8 single 1.500 0.020
UBP H8 C8 single 1.099 0.020
UBP HN8 N8 single 1.010 0.020
UBP HN8A N8 single 1.010 0.020
UBP O91 C9 deloc 1.250 0.020
UBP O92 C9 deloc 1.250 0.020
UBP C1 C3 single 1.524 0.020
UBP H1 C1 single 1.092 0.020
UBP H1A C1 single 1.092 0.020
UBP C3 C10 single 1.510 0.020
UBP H3 C3 single 1.092 0.020
UBP H3A C3 single 1.092 0.020
UBP C10 O1 deloc 1.250 0.020
UBP O3 C10 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
UBP O1 C10 O3 123.000 3.000
UBP O1 C10 C3 118.500 3.000
UBP O3 C10 C3 118.500 3.000
UBP C10 C3 H3 109.470 3.000
UBP C10 C3 H3A 109.470 3.000
UBP C10 C3 C1 109.470 3.000
UBP H3 C3 H3A 107.900 3.000
UBP H3 C3 C1 109.470 3.000
UBP H3A C3 C1 109.470 3.000
UBP C3 C1 H1 109.470 3.000
UBP C3 C1 H1A 109.470 3.000
UBP C3 C1 N3 109.470 3.000
UBP H1 C1 H1A 107.900 3.000
UBP H1 C1 N3 109.470 3.000
UBP H1A C1 N3 109.470 3.000
UBP C1 N3 C2 120.000 3.000
UBP C1 N3 C4 120.000 3.000
UBP C2 N3 C4 120.000 3.000
UBP N3 C2 O2 120.000 3.000
UBP N3 C2 N1 120.000 3.000
UBP O2 C2 N1 120.000 3.000
UBP N3 C4 O4 120.000 3.000
UBP N3 C4 C5 120.000 3.000
UBP O4 C4 C5 120.000 3.000
UBP C4 C5 H5 120.000 3.000
UBP C4 C5 C6 120.000 3.000
UBP H5 C5 C6 120.000 3.000
UBP C5 C6 H6 120.000 3.000
UBP C5 C6 N1 120.000 3.000
UBP H6 C6 N1 120.000 3.000
UBP C6 N1 C7 120.000 3.000
UBP C6 N1 C2 120.000 3.000
UBP C7 N1 C2 120.000 3.000
UBP N1 C7 H7 109.470 3.000
UBP N1 C7 H7A 109.470 3.000
UBP N1 C7 C8 109.470 3.000
UBP H7 C7 H7A 107.900 3.000
UBP H7 C7 C8 109.470 3.000
UBP H7A C7 C8 109.470 3.000
UBP C7 C8 H8 108.340 3.000
UBP C7 C8 N8 109.470 3.000
UBP C7 C8 C9 109.470 3.000
UBP H8 C8 N8 109.470 3.000
UBP H8 C8 C9 108.810 3.000
UBP N8 C8 C9 109.470 3.000
UBP C8 N8 HN8A 120.000 3.000
UBP C8 N8 HN8 120.000 3.000
UBP HN8A N8 HN8 120.000 3.000
UBP C8 C9 O91 118.500 3.000
UBP C8 C9 O92 118.500 3.000
UBP O91 C9 O92 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
UBP var_1 O1 C10 C3 C1 0.091 20.000 3
UBP var_2 C10 C3 C1 N3 179.941 20.000 3
UBP var_3 C3 C1 N3 C4 -90.033 20.000 1
UBP CONST_1 C1 N3 C2 O2 0.000 0.000 0
UBP CONST_2 C1 N3 C4 C5 180.000 0.000 0
UBP CONST_3 N3 C4 C5 C6 0.000 0.000 0
UBP CONST_4 C4 C5 C6 N1 0.000 0.000 0
UBP CONST_5 C5 C6 N1 C7 180.000 0.000 0
UBP CONST_6 C6 N1 C2 N3 0.000 0.000 0
UBP var_4 C6 N1 C7 C8 -90.270 20.000 1
UBP var_5 N1 C7 C8 C9 -174.960 20.000 3
UBP var_6 C7 C8 N8 HN8 -59.960 20.000 1
UBP var_7 C7 C8 C9 O92 -79.995 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
UBP chir_01 C8 C7 N8 C9 positiv
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
UBP plan-1 N1 0.020
UBP plan-1 C2 0.020
UBP plan-1 C6 0.020
UBP plan-1 C7 0.020
UBP plan-1 N3 0.020
UBP plan-1 C4 0.020
UBP plan-1 C5 0.020
UBP plan-1 O2 0.020
UBP plan-1 C1 0.020
UBP plan-1 O4 0.020
UBP plan-1 H5 0.020
UBP plan-1 H6 0.020
UBP plan-2 N8 0.020
UBP plan-2 C8 0.020
UBP plan-2 HN8 0.020
UBP plan-2 HN8A 0.020
UBP plan-3 C9 0.020
UBP plan-3 C8 0.020
UBP plan-3 O91 0.020
UBP plan-3 O92 0.020
UBP plan-4 C10 0.020
UBP plan-4 C3 0.020
UBP plan-4 O3 0.020
UBP plan-4 O1 0.020
# ------------------------------------------------------
|
