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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
RPR RPR '. ' non-polymer 64 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RPR
#
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
RPR O33 O O 0.000 0.000 0.000 0.000
RPR C13 C C 0.000 -1.073 0.460 0.341
RPR N14 N NH1 0.000 -1.898 0.995 -0.578
RPR H141 H H 0.000 -2.789 1.378 -0.295
RPR C15 C CH1 0.000 -1.504 1.025 -1.989
RPR H151 H H 0.000 -0.852 0.167 -2.205
RPR C17 C CH1 0.000 -2.752 0.951 -2.869
RPR H171 H H 0.000 -3.404 1.809 -2.653
RPR C20 C CH2 0.000 -2.340 0.981 -4.342
RPR H201 H H 0.000 -1.759 0.087 -4.575
RPR H202 H H 0.000 -1.732 1.869 -4.531
RPR C28 C CR6 0.000 -3.573 1.022 -5.209
RPR C27 C CR16 0.000 -4.186 2.232 -5.480
RPR H271 H H 0.000 -3.778 3.147 -5.068
RPR C26 C CR16 0.000 -5.317 2.278 -6.274
RPR H261 H H 0.000 -5.793 3.228 -6.483
RPR C25 C CR16 0.000 -5.841 1.114 -6.800
RPR H251 H H 0.000 -6.727 1.150 -7.421
RPR C24 C CR6 0.000 -5.227 -0.108 -6.531
RPR C29 C C 0.000 -5.785 -1.359 -7.091
RPR N31 N N 0.000 -5.210 -2.500 -6.838
RPR H311 H H 0.000 -5.562 -3.320 -7.196
RPR N30 N NH2 0.000 -6.913 -1.317 -7.883
RPR H302 H H 0.000 -7.373 -0.432 -8.090
RPR H301 H H 0.000 -7.308 -2.170 -8.275
RPR C23 C CR16 0.000 -4.083 -0.146 -5.734
RPR H231 H H 0.000 -3.596 -1.091 -5.529
RPR C18 C C 0.000 -3.494 -0.328 -2.582
RPR O32 O O -0.500 -2.859 -1.375 -2.325
RPR O19 O O2 -0.500 -4.745 -0.344 -2.600
RPR C34 C CH3 0.000 -5.550 -1.578 -2.324
RPR H343 H H 0.000 -5.313 -2.340 -3.029
RPR H342 H H 0.000 -5.343 -1.944 -1.345
RPR H341 H H 0.000 -6.591 -1.364 -2.392
RPR C16 C CH3 0.000 -0.750 2.324 -2.280
RPR H163 H H 0.000 0.115 2.377 -1.670
RPR H162 H H 0.000 -0.463 2.347 -3.300
RPR H161 H H 0.000 -1.377 3.152 -2.072
RPR C8 C CR6 0.000 -1.470 0.430 1.763
RPR C9 C CR16 0.000 -2.700 0.963 2.156
RPR H91 H H 0.000 -3.360 1.403 1.418
RPR C10 C CR16 0.000 -3.073 0.929 3.481
RPR H101 H H 0.000 -4.032 1.332 3.784
RPR C11 C CR6 0.000 -2.218 0.375 4.433
RPR C12 C CR16 0.000 -0.987 -0.152 4.042
RPR H121 H H 0.000 -0.324 -0.583 4.782
RPR C7 C CR16 0.000 -0.615 -0.126 2.718
RPR H71 H H 0.000 0.341 -0.535 2.415
RPR C2 C CR6 0.000 -2.617 0.345 5.860
RPR C3 C CR16 0.000 -1.678 0.610 6.856
RPR H31 H H 0.000 -0.654 0.839 6.588
RPR C4 C CR16 0.000 -2.055 0.581 8.183
RPR H41 H H 0.000 -1.327 0.788 8.957
RPR C5 C CR16 0.000 -3.362 0.288 8.526
RPR H51 H H 0.000 -3.654 0.265 9.568
RPR C6 C CR6 0.000 -4.299 0.025 7.543
RPR C1 C CR16 0.000 -3.935 0.059 6.212
RPR H11 H H 0.000 -4.671 -0.137 5.443
RPR C21 C CH2 0.000 -5.722 -0.292 7.925
RPR H211 H H 0.000 -5.735 -0.781 8.901
RPR H212 H H 0.000 -6.159 -0.958 7.179
RPR N22 N NH2 0.000 -6.500 0.952 7.989
RPR H222 H H 0.000 -6.059 1.842 7.789
RPR H221 H H 0.000 -7.483 0.929 8.233
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
RPR O33 n/a C13 START
RPR C13 O33 C8 .
RPR N14 C13 C15 .
RPR H141 N14 . .
RPR C15 N14 C16 .
RPR H151 C15 . .
RPR C17 C15 C18 .
RPR H171 C17 . .
RPR C20 C17 C28 .
RPR H201 C20 . .
RPR H202 C20 . .
RPR C28 C20 C23 .
RPR C27 C28 C26 .
RPR H271 C27 . .
RPR C26 C27 C25 .
RPR H261 C26 . .
RPR C25 C26 C24 .
RPR H251 C25 . .
RPR C24 C25 C29 .
RPR C29 C24 N30 .
RPR N31 C29 H311 .
RPR H311 N31 . .
RPR N30 C29 H301 .
RPR H302 N30 . .
RPR H301 N30 . .
RPR C23 C28 H231 .
RPR H231 C23 . .
RPR C18 C17 O19 .
RPR O32 C18 . .
RPR O19 C18 C34 .
RPR C34 O19 H341 .
RPR H343 C34 . .
RPR H342 C34 . .
RPR H341 C34 . .
RPR C16 C15 H161 .
RPR H163 C16 . .
RPR H162 C16 . .
RPR H161 C16 . .
RPR C8 C13 C9 .
RPR C9 C8 C10 .
RPR H91 C9 . .
RPR C10 C9 C11 .
RPR H101 C10 . .
RPR C11 C10 C2 .
RPR C12 C11 C7 .
RPR H121 C12 . .
RPR C7 C12 H71 .
RPR H71 C7 . .
RPR C2 C11 C3 .
RPR C3 C2 C4 .
RPR H31 C3 . .
RPR C4 C3 C5 .
RPR H41 C4 . .
RPR C5 C4 C6 .
RPR H51 C5 . .
RPR C6 C5 C21 .
RPR C1 C6 H11 .
RPR H11 C1 . .
RPR C21 C6 N22 .
RPR H211 C21 . .
RPR H212 C21 . .
RPR N22 C21 H221 .
RPR H222 N22 . .
RPR H221 N22 . END
RPR C1 C2 . ADD
RPR C7 C8 . ADD
RPR C23 C24 . 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
RPR C1 C2 double 1.390 0.020
RPR C1 C6 single 1.390 0.020
RPR H11 C1 single 1.083 0.020
RPR C3 C2 single 1.390 0.020
RPR C2 C11 single 1.487 0.020
RPR C4 C3 double 1.390 0.020
RPR H31 C3 single 1.083 0.020
RPR C5 C4 single 1.390 0.020
RPR H41 C4 single 1.083 0.020
RPR C6 C5 double 1.390 0.020
RPR H51 C5 single 1.083 0.020
RPR C21 C6 single 1.511 0.020
RPR C7 C8 double 1.390 0.020
RPR C7 C12 single 1.390 0.020
RPR H71 C7 single 1.083 0.020
RPR C9 C8 single 1.390 0.020
RPR C8 C13 single 1.500 0.020
RPR C10 C9 double 1.390 0.020
RPR H91 C9 single 1.083 0.020
RPR C11 C10 single 1.390 0.020
RPR H101 C10 single 1.083 0.020
RPR C12 C11 double 1.390 0.020
RPR H121 C12 single 1.083 0.020
RPR N14 C13 single 1.330 0.020
RPR C13 O33 double 1.220 0.020
RPR C15 N14 single 1.450 0.020
RPR H141 N14 single 1.010 0.020
RPR C16 C15 single 1.524 0.020
RPR C17 C15 single 1.524 0.020
RPR H151 C15 single 1.099 0.020
RPR H161 C16 single 1.059 0.020
RPR H162 C16 single 1.059 0.020
RPR H163 C16 single 1.059 0.020
RPR C18 C17 single 1.500 0.020
RPR C20 C17 single 1.524 0.020
RPR H171 C17 single 1.099 0.020
RPR O19 C18 deloc 1.454 0.020
RPR O32 C18 deloc 1.220 0.020
RPR C34 O19 single 1.426 0.020
RPR C28 C20 single 1.511 0.020
RPR H201 C20 single 1.092 0.020
RPR H202 C20 single 1.092 0.020
RPR N22 C21 single 1.450 0.020
RPR H211 C21 single 1.092 0.020
RPR H212 C21 single 1.092 0.020
RPR H221 N22 single 1.010 0.020
RPR H222 N22 single 1.010 0.020
RPR C23 C24 double 1.390 0.020
RPR C23 C28 single 1.390 0.020
RPR H231 C23 single 1.083 0.020
RPR C24 C25 single 1.390 0.020
RPR C29 C24 single 1.500 0.020
RPR C25 C26 double 1.390 0.020
RPR H251 C25 single 1.083 0.020
RPR C26 C27 single 1.390 0.020
RPR H261 C26 single 1.083 0.020
RPR C27 C28 double 1.390 0.020
RPR H271 C27 single 1.083 0.020
RPR N30 C29 single 1.332 0.020
RPR N31 C29 double 1.260 0.020
RPR H301 N30 single 1.010 0.020
RPR H302 N30 single 1.010 0.020
RPR H311 N31 single 0.954 0.020
RPR H341 C34 single 1.059 0.020
RPR H342 C34 single 1.059 0.020
RPR H343 C34 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
RPR O33 C13 N14 123.000 3.000
RPR O33 C13 C8 120.500 3.000
RPR N14 C13 C8 120.000 3.000
RPR C13 N14 H141 120.000 3.000
RPR C13 N14 C15 121.500 3.000
RPR H141 N14 C15 118.500 3.000
RPR N14 C15 H151 108.550 3.000
RPR N14 C15 C17 110.000 3.000
RPR N14 C15 C16 110.000 3.000
RPR H151 C15 C17 108.340 3.000
RPR H151 C15 C16 108.340 3.000
RPR C17 C15 C16 111.000 3.000
RPR C15 C17 H171 108.340 3.000
RPR C15 C17 C20 111.000 3.000
RPR C15 C17 C18 109.470 3.000
RPR H171 C17 C20 108.340 3.000
RPR H171 C17 C18 108.810 3.000
RPR C20 C17 C18 109.470 3.000
RPR C17 C20 H201 109.470 3.000
RPR C17 C20 H202 109.470 3.000
RPR C17 C20 C28 109.470 3.000
RPR H201 C20 H202 107.900 3.000
RPR H201 C20 C28 109.470 3.000
RPR H202 C20 C28 109.470 3.000
RPR C20 C28 C27 120.000 3.000
RPR C20 C28 C23 120.000 3.000
RPR C27 C28 C23 120.000 3.000
RPR C28 C27 H271 120.000 3.000
RPR C28 C27 C26 120.000 3.000
RPR H271 C27 C26 120.000 3.000
RPR C27 C26 H261 120.000 3.000
RPR C27 C26 C25 120.000 3.000
RPR H261 C26 C25 120.000 3.000
RPR C26 C25 H251 120.000 3.000
RPR C26 C25 C24 120.000 3.000
RPR H251 C25 C24 120.000 3.000
RPR C25 C24 C29 120.000 3.000
RPR C25 C24 C23 120.000 3.000
RPR C29 C24 C23 120.000 3.000
RPR C24 C29 N31 120.000 3.000
RPR C24 C29 N30 120.000 3.000
RPR N31 C29 N30 120.000 3.000
RPR C29 N31 H311 120.000 3.000
RPR C29 N30 H302 120.000 3.000
RPR C29 N30 H301 120.000 3.000
RPR H302 N30 H301 120.000 3.000
RPR C28 C23 H231 120.000 3.000
RPR C28 C23 C24 120.000 3.000
RPR H231 C23 C24 120.000 3.000
RPR C17 C18 O32 120.500 3.000
RPR C17 C18 O19 120.000 3.000
RPR O32 C18 O19 119.000 3.000
RPR C18 O19 C34 120.000 3.000
RPR O19 C34 H343 109.470 3.000
RPR O19 C34 H342 109.470 3.000
RPR O19 C34 H341 109.470 3.000
RPR H343 C34 H342 109.470 3.000
RPR H343 C34 H341 109.470 3.000
RPR H342 C34 H341 109.470 3.000
RPR C15 C16 H163 109.470 3.000
RPR C15 C16 H162 109.470 3.000
RPR C15 C16 H161 109.470 3.000
RPR H163 C16 H162 109.470 3.000
RPR H163 C16 H161 109.470 3.000
RPR H162 C16 H161 109.470 3.000
RPR C13 C8 C9 120.000 3.000
RPR C13 C8 C7 120.000 3.000
RPR C9 C8 C7 120.000 3.000
RPR C8 C9 H91 120.000 3.000
RPR C8 C9 C10 120.000 3.000
RPR H91 C9 C10 120.000 3.000
RPR C9 C10 H101 120.000 3.000
RPR C9 C10 C11 120.000 3.000
RPR H101 C10 C11 120.000 3.000
RPR C10 C11 C12 120.000 3.000
RPR C10 C11 C2 120.000 3.000
RPR C12 C11 C2 120.000 3.000
RPR C11 C12 H121 120.000 3.000
RPR C11 C12 C7 120.000 3.000
RPR H121 C12 C7 120.000 3.000
RPR C12 C7 H71 120.000 3.000
RPR C12 C7 C8 120.000 3.000
RPR H71 C7 C8 120.000 3.000
RPR C11 C2 C3 120.000 3.000
RPR C11 C2 C1 120.000 3.000
RPR C3 C2 C1 120.000 3.000
RPR C2 C3 H31 120.000 3.000
RPR C2 C3 C4 120.000 3.000
RPR H31 C3 C4 120.000 3.000
RPR C3 C4 H41 120.000 3.000
RPR C3 C4 C5 120.000 3.000
RPR H41 C4 C5 120.000 3.000
RPR C4 C5 H51 120.000 3.000
RPR C4 C5 C6 120.000 3.000
RPR H51 C5 C6 120.000 3.000
RPR C5 C6 C1 120.000 3.000
RPR C5 C6 C21 120.000 3.000
RPR C1 C6 C21 120.000 3.000
RPR C6 C1 H11 120.000 3.000
RPR C6 C1 C2 120.000 3.000
RPR H11 C1 C2 120.000 3.000
RPR C6 C21 H211 109.470 3.000
RPR C6 C21 H212 109.470 3.000
RPR C6 C21 N22 109.500 3.000
RPR H211 C21 H212 107.900 3.000
RPR H211 C21 N22 109.470 3.000
RPR H212 C21 N22 109.470 3.000
RPR C21 N22 H222 120.000 3.000
RPR C21 N22 H221 120.000 3.000
RPR H222 N22 H221 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
RPR CONST_1 O33 C13 N14 C15 0.000 0.000 0
RPR var_1 C13 N14 C15 C16 -89.969 20.000 3
RPR var_2 N14 C15 C17 C18 -59.983 20.000 3
RPR var_3 C15 C17 C20 C28 -175.420 20.000 3
RPR var_4 C17 C20 C28 C23 -95.888 20.000 2
RPR CONST_2 C20 C28 C27 C26 180.000 0.000 0
RPR CONST_3 C28 C27 C26 C25 0.000 0.000 0
RPR CONST_4 C27 C26 C25 C24 0.000 0.000 0
RPR CONST_5 C26 C25 C24 C29 180.000 0.000 0
RPR var_5 C25 C24 C29 N30 0.081 20.000 1
RPR CONST_6 C24 C29 N31 H311 180.000 0.000 0
RPR CONST_7 C24 C29 N30 H301 180.000 0.000 0
RPR CONST_8 C20 C28 C23 C24 180.000 0.000 0
RPR CONST_9 C28 C23 C24 C25 0.000 0.000 0
RPR var_6 C15 C17 C18 O19 143.770 20.000 3
RPR var_7 C17 C18 O19 C34 -179.968 20.000 1
RPR var_8 C18 O19 C34 H341 179.978 20.000 1
RPR var_9 N14 C15 C16 H161 -60.038 20.000 3
RPR var_10 O33 C13 C8 C9 179.745 20.000 1
RPR CONST_10 C13 C8 C9 C10 180.000 0.000 0
RPR CONST_11 C8 C9 C10 C11 0.000 0.000 0
RPR CONST_12 C9 C10 C11 C2 180.000 0.000 0
RPR CONST_13 C10 C11 C12 C7 0.000 0.000 0
RPR CONST_14 C11 C12 C7 C8 0.000 0.000 0
RPR CONST_15 C12 C7 C8 C13 180.000 0.000 0
RPR CONST_16 C10 C11 C2 C3 180.000 0.000 0
RPR CONST_17 C11 C2 C3 C4 180.000 0.000 0
RPR CONST_18 C2 C3 C4 C5 0.000 0.000 0
RPR CONST_19 C3 C4 C5 C6 0.000 0.000 0
RPR CONST_20 C4 C5 C6 C21 180.000 0.000 0
RPR CONST_21 C5 C6 C1 C2 0.000 0.000 0
RPR CONST_22 C6 C1 C2 C11 180.000 0.000 0
RPR var_11 C5 C6 C21 N22 90.029 20.000 2
RPR var_12 C6 C21 N22 H221 179.987 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
RPR chir_01 C15 N14 C16 C17 positiv
RPR chir_02 C17 C15 C18 C20 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
RPR plan-1 C1 0.020
RPR plan-1 C2 0.020
RPR plan-1 C6 0.020
RPR plan-1 H11 0.020
RPR plan-1 C3 0.020
RPR plan-1 C4 0.020
RPR plan-1 C5 0.020
RPR plan-1 C11 0.020
RPR plan-1 H31 0.020
RPR plan-1 H41 0.020
RPR plan-1 H51 0.020
RPR plan-1 C21 0.020
RPR plan-2 C7 0.020
RPR plan-2 C8 0.020
RPR plan-2 C12 0.020
RPR plan-2 H71 0.020
RPR plan-2 C9 0.020
RPR plan-2 C10 0.020
RPR plan-2 C11 0.020
RPR plan-2 C13 0.020
RPR plan-2 H91 0.020
RPR plan-2 H101 0.020
RPR plan-2 C2 0.020
RPR plan-2 H121 0.020
RPR plan-3 C13 0.020
RPR plan-3 C8 0.020
RPR plan-3 N14 0.020
RPR plan-3 O33 0.020
RPR plan-3 H141 0.020
RPR plan-4 N14 0.020
RPR plan-4 C13 0.020
RPR plan-4 C15 0.020
RPR plan-4 H141 0.020
RPR plan-5 C18 0.020
RPR plan-5 C17 0.020
RPR plan-5 O19 0.020
RPR plan-5 O32 0.020
RPR plan-6 N22 0.020
RPR plan-6 C21 0.020
RPR plan-6 H221 0.020
RPR plan-6 H222 0.020
RPR plan-7 C23 0.020
RPR plan-7 C24 0.020
RPR plan-7 C28 0.020
RPR plan-7 H231 0.020
RPR plan-7 C25 0.020
RPR plan-7 C26 0.020
RPR plan-7 C27 0.020
RPR plan-7 C29 0.020
RPR plan-7 H251 0.020
RPR plan-7 H261 0.020
RPR plan-7 H271 0.020
RPR plan-7 C20 0.020
RPR plan-8 C29 0.020
RPR plan-8 C24 0.020
RPR plan-8 N30 0.020
RPR plan-8 N31 0.020
RPR plan-8 H311 0.020
RPR plan-8 H302 0.020
RPR plan-8 H301 0.020
RPR plan-9 N30 0.020
RPR plan-9 C29 0.020
RPR plan-9 H301 0.020
RPR plan-9 H302 0.020
# ------------------------------------------------------
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