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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
TP3 TP3 '4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE' non-polymer 46 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TP3
#
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
TP3 O29 O OC -0.500 0.000 0.000 0.000
TP3 C23 C C 0.000 -0.697 -0.940 -0.441
TP3 O28 O OC -0.500 -0.290 -1.620 -1.410
TP3 C22 C CH2 0.000 -2.027 -1.255 0.193
TP3 H221 H H 0.000 -2.015 -2.278 0.574
TP3 H222 H H 0.000 -2.818 -1.154 -0.553
TP3 C21 C CH2 0.000 -2.285 -0.283 1.346
TP3 H211 H H 0.000 -2.296 0.740 0.964
TP3 H212 H H 0.000 -1.492 -0.383 2.091
TP3 C20 C CH1 0.000 -3.635 -0.603 1.990
TP3 H201 H H 0.000 -3.623 -1.632 2.374
TP3 C25 C C 0.000 -3.889 0.355 3.126
TP3 O27 O OC -0.500 -4.483 1.435 2.912
TP3 O26 O OC -0.500 -3.506 0.070 4.282
TP3 N19 N NH1 0.000 -4.698 -0.467 0.990
TP3 H191 H H 0.000 -4.597 0.193 0.232
TP3 C18 C C 0.000 -5.809 -1.223 1.081
TP3 O24 O O 0.000 -5.931 -2.018 1.993
TP3 C15 C CR6 0.000 -6.881 -1.087 0.072
TP3 C14 C CR16 0.000 -8.033 -1.868 0.164
TP3 H141 H H 0.000 -8.145 -2.577 0.975
TP3 C13 C CR16 0.000 -9.029 -1.736 -0.780
TP3 H131 H H 0.000 -9.924 -2.343 -0.711
TP3 C16 C CR16 0.000 -6.748 -0.171 -0.971
TP3 H161 H H 0.000 -5.860 0.445 -1.042
TP3 C17 C CR16 0.000 -7.749 -0.052 -1.912
TP3 H171 H H 0.000 -7.642 0.651 -2.728
TP3 C10 C CR6 0.000 -8.889 -0.830 -1.816
TP3 S9 S ST 0.000 -10.165 -0.667 -3.019
TP3 O11 O OS 0.000 -9.559 -0.050 -4.145
TP3 O12 O OS 0.000 -10.845 -1.916 -3.032
TP3 N3 N N 0.000 -11.258 0.433 -2.436
TP3 C2 C CH2 0.000 -12.378 0.132 -1.526
TP3 HC22 H H 0.000 -12.105 -0.623 -0.786
TP3 HC21 H H 0.000 -13.264 -0.199 -2.072
TP3 C4 C CH1 0.000 -11.266 1.871 -2.735
TP3 HC41 H H 0.000 -10.320 2.328 -2.413
TP3 C6 C C 0.000 -11.463 2.083 -4.214
TP3 O8 O OC -0.500 -11.049 3.131 -4.757
TP3 O7 O OC -0.500 -12.040 1.209 -4.899
TP3 C5 C CH2 0.000 -12.444 2.494 -1.956
TP3 HC51 H H 0.000 -13.349 2.581 -2.561
TP3 HC52 H H 0.000 -12.197 3.468 -1.530
TP3 C1 C CH2 0.000 -12.680 1.472 -0.812
TP3 HC12 H H 0.000 -13.708 1.466 -0.445
TP3 HC11 H H 0.000 -11.995 1.600 0.029
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
TP3 O29 n/a C23 START
TP3 C23 O29 C22 .
TP3 O28 C23 . .
TP3 C22 C23 C21 .
TP3 H221 C22 . .
TP3 H222 C22 . .
TP3 C21 C22 C20 .
TP3 H211 C21 . .
TP3 H212 C21 . .
TP3 C20 C21 N19 .
TP3 H201 C20 . .
TP3 C25 C20 O26 .
TP3 O27 C25 . .
TP3 O26 C25 . .
TP3 N19 C20 C18 .
TP3 H191 N19 . .
TP3 C18 N19 C15 .
TP3 O24 C18 . .
TP3 C15 C18 C16 .
TP3 C14 C15 C13 .
TP3 H141 C14 . .
TP3 C13 C14 H131 .
TP3 H131 C13 . .
TP3 C16 C15 C17 .
TP3 H161 C16 . .
TP3 C17 C16 C10 .
TP3 H171 C17 . .
TP3 C10 C17 S9 .
TP3 S9 C10 N3 .
TP3 O11 S9 . .
TP3 O12 S9 . .
TP3 N3 S9 C4 .
TP3 C2 N3 HC21 .
TP3 HC22 C2 . .
TP3 HC21 C2 . .
TP3 C4 N3 C5 .
TP3 HC41 C4 . .
TP3 C6 C4 O7 .
TP3 O8 C6 . .
TP3 O7 C6 . .
TP3 C5 C4 C1 .
TP3 HC51 C5 . .
TP3 HC52 C5 . .
TP3 C1 C5 HC11 .
TP3 HC12 C1 . .
TP3 HC11 C1 . END
TP3 C1 C2 . ADD
TP3 C10 C13 . 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
TP3 C1 C2 single 1.524 0.020
TP3 C1 C5 single 1.524 0.020
TP3 HC11 C1 single 1.092 0.020
TP3 HC12 C1 single 1.092 0.020
TP3 C2 N3 single 1.455 0.020
TP3 HC21 C2 single 1.092 0.020
TP3 HC22 C2 single 1.092 0.020
TP3 C4 N3 single 1.455 0.020
TP3 N3 S9 single 1.520 0.020
TP3 C5 C4 single 1.524 0.020
TP3 C6 C4 single 1.500 0.020
TP3 HC41 C4 single 1.099 0.020
TP3 HC51 C5 single 1.092 0.020
TP3 HC52 C5 single 1.092 0.020
TP3 O7 C6 deloc 1.250 0.020
TP3 O8 C6 deloc 1.250 0.020
TP3 S9 C10 single 1.595 0.020
TP3 O11 S9 double 1.436 0.020
TP3 O12 S9 double 1.436 0.020
TP3 C10 C13 double 1.390 0.020
TP3 C10 C17 single 1.390 0.020
TP3 C13 C14 single 1.390 0.020
TP3 H131 C13 single 1.083 0.020
TP3 C14 C15 double 1.390 0.020
TP3 H141 C14 single 1.083 0.020
TP3 C16 C15 single 1.390 0.020
TP3 C15 C18 single 1.500 0.020
TP3 C17 C16 double 1.390 0.020
TP3 H161 C16 single 1.083 0.020
TP3 H171 C17 single 1.083 0.020
TP3 C18 N19 single 1.330 0.020
TP3 O24 C18 double 1.220 0.020
TP3 N19 C20 single 1.450 0.020
TP3 H191 N19 single 1.010 0.020
TP3 C20 C21 single 1.524 0.020
TP3 C25 C20 single 1.500 0.020
TP3 H201 C20 single 1.099 0.020
TP3 C21 C22 single 1.524 0.020
TP3 H211 C21 single 1.092 0.020
TP3 H212 C21 single 1.092 0.020
TP3 C22 C23 single 1.510 0.020
TP3 H221 C22 single 1.092 0.020
TP3 H222 C22 single 1.092 0.020
TP3 O28 C23 deloc 1.250 0.020
TP3 C23 O29 deloc 1.250 0.020
TP3 O26 C25 deloc 1.250 0.020
TP3 O27 C25 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
TP3 O29 C23 O28 123.000 3.000
TP3 O29 C23 C22 118.500 3.000
TP3 O28 C23 C22 118.500 3.000
TP3 C23 C22 H221 109.470 3.000
TP3 C23 C22 H222 109.470 3.000
TP3 C23 C22 C21 109.470 3.000
TP3 H221 C22 H222 107.900 3.000
TP3 H221 C22 C21 109.470 3.000
TP3 H222 C22 C21 109.470 3.000
TP3 C22 C21 H211 109.470 3.000
TP3 C22 C21 H212 109.470 3.000
TP3 C22 C21 C20 111.000 3.000
TP3 H211 C21 H212 107.900 3.000
TP3 H211 C21 C20 109.470 3.000
TP3 H212 C21 C20 109.470 3.000
TP3 C21 C20 H201 108.340 3.000
TP3 C21 C20 C25 109.470 3.000
TP3 C21 C20 N19 110.000 3.000
TP3 H201 C20 C25 108.810 3.000
TP3 H201 C20 N19 108.550 3.000
TP3 C25 C20 N19 111.600 3.000
TP3 C20 C25 O27 118.500 3.000
TP3 C20 C25 O26 118.500 3.000
TP3 O27 C25 O26 123.000 3.000
TP3 C20 N19 H191 118.500 3.000
TP3 C20 N19 C18 121.500 3.000
TP3 H191 N19 C18 120.000 3.000
TP3 N19 C18 O24 123.000 3.000
TP3 N19 C18 C15 120.000 3.000
TP3 O24 C18 C15 120.500 3.000
TP3 C18 C15 C14 120.000 3.000
TP3 C18 C15 C16 120.000 3.000
TP3 C14 C15 C16 120.000 3.000
TP3 C15 C14 H141 120.000 3.000
TP3 C15 C14 C13 120.000 3.000
TP3 H141 C14 C13 120.000 3.000
TP3 C14 C13 H131 120.000 3.000
TP3 C14 C13 C10 120.000 3.000
TP3 H131 C13 C10 120.000 3.000
TP3 C15 C16 H161 120.000 3.000
TP3 C15 C16 C17 120.000 3.000
TP3 H161 C16 C17 120.000 3.000
TP3 C16 C17 H171 120.000 3.000
TP3 C16 C17 C10 120.000 3.000
TP3 H171 C17 C10 120.000 3.000
TP3 C17 C10 S9 120.000 3.000
TP3 C17 C10 C13 120.000 3.000
TP3 S9 C10 C13 120.000 3.000
TP3 C10 S9 O11 109.500 3.000
TP3 C10 S9 O12 109.500 3.000
TP3 C10 S9 N3 109.500 3.000
TP3 O11 S9 O12 109.500 3.000
TP3 O11 S9 N3 109.500 3.000
TP3 O12 S9 N3 109.500 3.000
TP3 S9 N3 C2 120.000 3.000
TP3 S9 N3 C4 120.000 3.000
TP3 C2 N3 C4 112.000 3.000
TP3 N3 C2 HC22 109.470 3.000
TP3 N3 C2 HC21 109.470 3.000
TP3 N3 C2 C1 105.000 3.000
TP3 HC22 C2 HC21 107.900 3.000
TP3 HC22 C2 C1 109.470 3.000
TP3 HC21 C2 C1 109.470 3.000
TP3 N3 C4 HC41 109.470 3.000
TP3 N3 C4 C6 111.600 3.000
TP3 N3 C4 C5 105.000 3.000
TP3 HC41 C4 C6 108.810 3.000
TP3 HC41 C4 C5 108.340 3.000
TP3 C6 C4 C5 109.470 3.000
TP3 C4 C6 O8 118.500 3.000
TP3 C4 C6 O7 118.500 3.000
TP3 O8 C6 O7 123.000 3.000
TP3 C4 C5 HC51 109.470 3.000
TP3 C4 C5 HC52 109.470 3.000
TP3 C4 C5 C1 111.000 3.000
TP3 HC51 C5 HC52 107.900 3.000
TP3 HC51 C5 C1 109.470 3.000
TP3 HC52 C5 C1 109.470 3.000
TP3 C5 C1 HC12 109.470 3.000
TP3 C5 C1 HC11 109.470 3.000
TP3 C5 C1 C2 111.000 3.000
TP3 HC12 C1 HC11 107.900 3.000
TP3 HC12 C1 C2 109.470 3.000
TP3 HC11 C1 C2 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
TP3 var_1 O29 C23 C22 C21 0.009 20.000 3
TP3 var_2 C23 C22 C21 C20 -179.985 20.000 3
TP3 var_3 C22 C21 C20 N19 -60.012 20.000 3
TP3 var_4 C21 C20 C25 O26 -90.018 20.000 3
TP3 var_5 C21 C20 N19 C18 150.037 20.000 3
TP3 CONST_1 C20 N19 C18 C15 180.000 0.000 0
TP3 var_6 N19 C18 C15 C16 -0.334 20.000 1
TP3 CONST_2 C18 C15 C14 C13 180.000 0.000 0
TP3 CONST_3 C15 C14 C13 C10 0.000 0.000 0
TP3 CONST_4 C18 C15 C16 C17 180.000 0.000 0
TP3 CONST_5 C15 C16 C17 C10 0.000 0.000 0
TP3 CONST_6 C16 C17 C10 S9 180.000 0.000 0
TP3 CONST_7 C17 C10 C13 C14 0.000 0.000 0
TP3 var_7 C17 C10 S9 N3 -93.163 20.000 1
TP3 var_8 C10 S9 N3 C4 94.355 20.000 1
TP3 var_9 S9 N3 C2 C1 150.000 20.000 1
TP3 var_10 S9 N3 C4 C5 180.000 20.000 3
TP3 var_11 N3 C4 C6 O7 25.110 20.000 3
TP3 var_12 N3 C4 C5 C1 30.000 20.000 3
TP3 var_13 C4 C5 C1 C2 -30.000 20.000 3
TP3 var_14 C5 C1 C2 N3 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
TP3 chir_01 C4 N3 C5 C6 positiv
TP3 chir_02 S9 N3 C10 O11 positiv
TP3 chir_03 C20 N19 C21 C25 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
TP3 plan-1 N3 0.020
TP3 plan-1 C2 0.020
TP3 plan-1 C4 0.020
TP3 plan-1 S9 0.020
TP3 plan-2 C6 0.020
TP3 plan-2 C4 0.020
TP3 plan-2 O7 0.020
TP3 plan-2 O8 0.020
TP3 plan-3 C10 0.020
TP3 plan-3 S9 0.020
TP3 plan-3 C13 0.020
TP3 plan-3 C17 0.020
TP3 plan-3 C14 0.020
TP3 plan-3 C15 0.020
TP3 plan-3 C16 0.020
TP3 plan-3 H131 0.020
TP3 plan-3 H141 0.020
TP3 plan-3 C18 0.020
TP3 plan-3 H161 0.020
TP3 plan-3 H171 0.020
TP3 plan-4 C18 0.020
TP3 plan-4 C15 0.020
TP3 plan-4 N19 0.020
TP3 plan-4 O24 0.020
TP3 plan-4 H191 0.020
TP3 plan-5 N19 0.020
TP3 plan-5 C18 0.020
TP3 plan-5 C20 0.020
TP3 plan-5 H191 0.020
TP3 plan-6 C23 0.020
TP3 plan-6 C22 0.020
TP3 plan-6 O28 0.020
TP3 plan-6 O29 0.020
TP3 plan-7 C25 0.020
TP3 plan-7 C20 0.020
TP3 plan-7 O26 0.020
TP3 plan-7 O27 0.020
# ------------------------------------------------------
|
