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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
LPR LPR '[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L' non-polymer 58 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LPR
#
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
LPR O5 O OC -0.500 0.000 0.000 0.000
LPR C9 C C 0.000 -0.175 0.854 -0.898
LPR O4 O OC -0.500 0.643 0.948 -1.839
LPR C5 C CH1 0.000 -1.371 1.769 -0.845
LPR H5 H H 0.000 -1.982 1.634 -1.748
LPR C6 C CH2 0.000 -0.903 3.237 -0.744
LPR H6 H H 0.000 -0.942 3.756 -1.703
LPR H62 H H 0.000 0.099 3.329 -0.321
LPR C7 C CH2 0.000 -1.937 3.865 0.229
LPR H7 H H 0.000 -2.868 4.155 -0.261
LPR H72 H H 0.000 -1.540 4.715 0.788
LPR C8 C CH2 0.000 -2.206 2.688 1.199
LPR H8C1 H H 0.000 -3.184 2.774 1.677
LPR H8C2 H H 0.000 -1.433 2.612 1.966
LPR N2 N N 0.000 -2.178 1.484 0.349
LPR C1 C C 0.000 -2.789 0.315 0.625
LPR O1 O O 0.000 -2.684 -0.619 -0.143
LPR C2 C CH1 0.000 -3.599 0.165 1.885
LPR HA H H 0.000 -4.052 1.132 2.146
LPR C10 C CH2 0.000 -2.689 -0.294 3.025
LPR H101 H H 0.000 -1.902 0.446 3.182
LPR H102 H H 0.000 -2.238 -1.254 2.766
LPR C11 C CH2 0.000 -3.512 -0.446 4.306
LPR H111 H H 0.000 -4.300 -1.185 4.146
LPR H112 H H 0.000 -3.963 0.515 4.563
LPR C12 C CH2 0.000 -2.602 -0.906 5.447
LPR H121 H H 0.000 -1.815 -0.166 5.604
LPR H122 H H 0.000 -2.152 -1.866 5.187
LPR C13 C CH2 0.000 -3.426 -1.057 6.727
LPR H131 H H 0.000 -4.214 -1.796 6.567
LPR H132 H H 0.000 -3.876 -0.096 6.985
LPR N3 N NH2 0.000 -2.552 -1.499 7.822
LPR H3N2 H H 0.000 -1.564 -1.655 7.658
LPR H3N1 H H 0.000 -2.931 -1.652 8.750
LPR N1 N NH1 0.000 -4.658 -0.829 1.672
LPR H1 H H 0.000 -4.627 -1.807 1.924
LPR C4 C CH1 0.000 -5.772 -0.127 1.022
LPR HB H H 0.000 -5.375 0.657 0.361
LPR C3 C C 0.000 -6.652 0.500 2.072
LPR O3 O OC -0.500 -7.280 1.551 1.815
LPR O2 O OC -0.500 -6.753 -0.029 3.201
LPR C14 C CH2 0.000 -6.591 -1.123 0.199
LPR H141 H H 0.000 -7.481 -0.626 -0.193
LPR H142 H H 0.000 -6.892 -1.959 0.834
LPR C15 C CH2 0.000 -5.744 -1.644 -0.963
LPR H151 H H 0.000 -4.910 -2.229 -0.570
LPR H152 H H 0.000 -5.356 -0.799 -1.537
LPR C16 C CR6 0.000 -6.593 -2.512 -1.855
LPR C21 C CR16 0.000 -6.677 -3.871 -1.619
LPR H21 H H 0.000 -6.130 -4.313 -0.795
LPR C20 C CR16 0.000 -7.459 -4.667 -2.433
LPR H20 H H 0.000 -7.532 -5.731 -2.243
LPR C19 C CR16 0.000 -8.150 -4.106 -3.491
LPR H19 H H 0.000 -8.760 -4.730 -4.131
LPR C18 C CR16 0.000 -8.061 -2.748 -3.731
LPR H18 H H 0.000 -8.601 -2.308 -4.560
LPR C17 C CR16 0.000 -7.282 -1.952 -2.913
LPR H17 H H 0.000 -7.213 -0.888 -3.101
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
LPR O5 n/a C9 START
LPR C9 O5 C5 .
LPR O4 C9 . .
LPR C5 C9 C6 .
LPR H5 C5 . .
LPR C6 C5 C7 .
LPR H6 C6 . .
LPR H62 C6 . .
LPR C7 C6 C8 .
LPR H7 C7 . .
LPR H72 C7 . .
LPR C8 C7 N2 .
LPR H8C1 C8 . .
LPR H8C2 C8 . .
LPR N2 C8 C1 .
LPR C1 N2 C2 .
LPR O1 C1 . .
LPR C2 C1 N1 .
LPR HA C2 . .
LPR C10 C2 C11 .
LPR H101 C10 . .
LPR H102 C10 . .
LPR C11 C10 C12 .
LPR H111 C11 . .
LPR H112 C11 . .
LPR C12 C11 C13 .
LPR H121 C12 . .
LPR H122 C12 . .
LPR C13 C12 N3 .
LPR H131 C13 . .
LPR H132 C13 . .
LPR N3 C13 H3N1 .
LPR H3N2 N3 . .
LPR H3N1 N3 . .
LPR N1 C2 C4 .
LPR H1 N1 . .
LPR C4 N1 C14 .
LPR HB C4 . .
LPR C3 C4 O2 .
LPR O3 C3 . .
LPR O2 C3 . .
LPR C14 C4 C15 .
LPR H141 C14 . .
LPR H142 C14 . .
LPR C15 C14 C16 .
LPR H151 C15 . .
LPR H152 C15 . .
LPR C16 C15 C21 .
LPR C21 C16 C20 .
LPR H21 C21 . .
LPR C20 C21 C19 .
LPR H20 C20 . .
LPR C19 C20 C18 .
LPR H19 C19 . .
LPR C18 C19 C17 .
LPR H18 C18 . .
LPR C17 C18 H17 .
LPR H17 C17 . END
LPR C16 C17 . ADD
LPR N2 C5 . 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
LPR O1 C1 double 1.220 0.020
LPR O2 C3 deloc 1.250 0.020
LPR O3 C3 deloc 1.250 0.020
LPR O4 C9 deloc 1.250 0.020
LPR C9 O5 deloc 1.250 0.020
LPR N1 C2 single 1.450 0.020
LPR C4 N1 single 1.450 0.020
LPR H1 N1 single 1.010 0.020
LPR C1 N2 single 1.330 0.020
LPR N2 C5 single 1.455 0.020
LPR N2 C8 single 1.455 0.020
LPR N3 C13 single 1.450 0.020
LPR H3N1 N3 single 1.010 0.020
LPR H3N2 N3 single 1.010 0.020
LPR C2 C1 single 1.500 0.020
LPR C10 C2 single 1.524 0.020
LPR HA C2 single 1.099 0.020
LPR C3 C4 single 1.500 0.020
LPR C14 C4 single 1.524 0.020
LPR HB C4 single 1.099 0.020
LPR C6 C5 single 1.524 0.020
LPR C5 C9 single 1.500 0.020
LPR H5 C5 single 1.099 0.020
LPR C7 C6 single 1.524 0.020
LPR H6 C6 single 1.092 0.020
LPR H62 C6 single 1.092 0.020
LPR C8 C7 single 1.524 0.020
LPR H7 C7 single 1.092 0.020
LPR H72 C7 single 1.092 0.020
LPR H8C1 C8 single 1.092 0.020
LPR H8C2 C8 single 1.092 0.020
LPR C11 C10 single 1.524 0.020
LPR H101 C10 single 1.092 0.020
LPR H102 C10 single 1.092 0.020
LPR C12 C11 single 1.524 0.020
LPR H111 C11 single 1.092 0.020
LPR H112 C11 single 1.092 0.020
LPR C13 C12 single 1.524 0.020
LPR H121 C12 single 1.092 0.020
LPR H122 C12 single 1.092 0.020
LPR H131 C13 single 1.092 0.020
LPR H132 C13 single 1.092 0.020
LPR C15 C14 single 1.524 0.020
LPR H141 C14 single 1.092 0.020
LPR H142 C14 single 1.092 0.020
LPR C16 C15 single 1.511 0.020
LPR H151 C15 single 1.092 0.020
LPR H152 C15 single 1.092 0.020
LPR C16 C17 double 1.390 0.020
LPR C21 C16 single 1.390 0.020
LPR C17 C18 single 1.390 0.020
LPR H17 C17 single 1.083 0.020
LPR C18 C19 double 1.390 0.020
LPR H18 C18 single 1.083 0.020
LPR C19 C20 single 1.390 0.020
LPR H19 C19 single 1.083 0.020
LPR C20 C21 double 1.390 0.020
LPR H20 C20 single 1.083 0.020
LPR H21 C21 single 1.083 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
LPR O5 C9 O4 123.000 3.000
LPR O5 C9 C5 118.500 3.000
LPR O4 C9 C5 118.500 3.000
LPR C9 C5 H5 108.810 3.000
LPR C9 C5 C6 109.470 3.000
LPR C9 C5 N2 111.600 3.000
LPR H5 C5 C6 108.340 3.000
LPR H5 C5 N2 109.470 3.000
LPR C6 C5 N2 105.000 3.000
LPR C5 C6 H6 109.470 3.000
LPR C5 C6 H62 109.470 3.000
LPR C5 C6 C7 111.000 3.000
LPR H6 C6 H62 107.900 3.000
LPR H6 C6 C7 109.470 3.000
LPR H62 C6 C7 109.470 3.000
LPR C6 C7 H7 109.470 3.000
LPR C6 C7 H72 109.470 3.000
LPR C6 C7 C8 111.000 3.000
LPR H7 C7 H72 107.900 3.000
LPR H7 C7 C8 109.470 3.000
LPR H72 C7 C8 109.470 3.000
LPR C7 C8 H8C1 109.470 3.000
LPR C7 C8 H8C2 109.470 3.000
LPR C7 C8 N2 105.000 3.000
LPR H8C1 C8 H8C2 107.900 3.000
LPR H8C1 C8 N2 109.470 3.000
LPR H8C2 C8 N2 109.470 3.000
LPR C8 N2 C1 127.000 3.000
LPR C8 N2 C5 112.000 3.000
LPR C1 N2 C5 121.000 3.000
LPR N2 C1 O1 123.000 3.000
LPR N2 C1 C2 116.500 3.000
LPR O1 C1 C2 120.500 3.000
LPR C1 C2 HA 108.810 3.000
LPR C1 C2 C10 109.470 3.000
LPR C1 C2 N1 111.600 3.000
LPR HA C2 C10 108.340 3.000
LPR HA C2 N1 108.550 3.000
LPR C10 C2 N1 110.000 3.000
LPR C2 C10 H101 109.470 3.000
LPR C2 C10 H102 109.470 3.000
LPR C2 C10 C11 111.000 3.000
LPR H101 C10 H102 107.900 3.000
LPR H101 C10 C11 109.470 3.000
LPR H102 C10 C11 109.470 3.000
LPR C10 C11 H111 109.470 3.000
LPR C10 C11 H112 109.470 3.000
LPR C10 C11 C12 111.000 3.000
LPR H111 C11 H112 107.900 3.000
LPR H111 C11 C12 109.470 3.000
LPR H112 C11 C12 109.470 3.000
LPR C11 C12 H121 109.470 3.000
LPR C11 C12 H122 109.470 3.000
LPR C11 C12 C13 111.000 3.000
LPR H121 C12 H122 107.900 3.000
LPR H121 C12 C13 109.470 3.000
LPR H122 C12 C13 109.470 3.000
LPR C12 C13 H131 109.470 3.000
LPR C12 C13 H132 109.470 3.000
LPR C12 C13 N3 109.470 3.000
LPR H131 C13 H132 107.900 3.000
LPR H131 C13 N3 109.470 3.000
LPR H132 C13 N3 109.470 3.000
LPR C13 N3 H3N2 120.000 3.000
LPR C13 N3 H3N1 120.000 3.000
LPR H3N2 N3 H3N1 120.000 3.000
LPR C2 N1 H1 118.500 3.000
LPR C2 N1 C4 120.000 3.000
LPR H1 N1 C4 118.500 3.000
LPR N1 C4 HB 108.550 3.000
LPR N1 C4 C3 111.600 3.000
LPR N1 C4 C14 110.000 3.000
LPR HB C4 C3 108.810 3.000
LPR HB C4 C14 108.340 3.000
LPR C3 C4 C14 109.470 3.000
LPR C4 C3 O3 118.500 3.000
LPR C4 C3 O2 118.500 3.000
LPR O3 C3 O2 123.000 3.000
LPR C4 C14 H141 109.470 3.000
LPR C4 C14 H142 109.470 3.000
LPR C4 C14 C15 111.000 3.000
LPR H141 C14 H142 107.900 3.000
LPR H141 C14 C15 109.470 3.000
LPR H142 C14 C15 109.470 3.000
LPR C14 C15 H151 109.470 3.000
LPR C14 C15 H152 109.470 3.000
LPR C14 C15 C16 109.470 3.000
LPR H151 C15 H152 107.900 3.000
LPR H151 C15 C16 109.470 3.000
LPR H152 C15 C16 109.470 3.000
LPR C15 C16 C21 120.000 3.000
LPR C15 C16 C17 120.000 3.000
LPR C21 C16 C17 120.000 3.000
LPR C16 C21 H21 120.000 3.000
LPR C16 C21 C20 120.000 3.000
LPR H21 C21 C20 120.000 3.000
LPR C21 C20 H20 120.000 3.000
LPR C21 C20 C19 120.000 3.000
LPR H20 C20 C19 120.000 3.000
LPR C20 C19 H19 120.000 3.000
LPR C20 C19 C18 120.000 3.000
LPR H19 C19 C18 120.000 3.000
LPR C19 C18 H18 120.000 3.000
LPR C19 C18 C17 120.000 3.000
LPR H18 C18 C17 120.000 3.000
LPR C18 C17 H17 120.000 3.000
LPR C18 C17 C16 120.000 3.000
LPR H17 C17 C16 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
LPR var_1 O5 C9 C5 C6 118.547 20.000 3
LPR var_2 C9 C5 C6 C7 -150.000 20.000 3
LPR var_3 C5 C6 C7 C8 30.000 20.000 3
LPR var_4 C6 C7 C8 N2 -30.000 20.000 3
LPR var_5 C7 C8 N2 C1 -150.000 20.000 1
LPR var_6 C8 N2 C5 C9 120.000 20.000 3
LPR CONST_1 C8 N2 C1 C2 0.000 0.000 0
LPR var_7 N2 C1 C2 N1 151.593 20.000 3
LPR var_8 C1 C2 C10 C11 179.968 20.000 3
LPR var_9 C2 C10 C11 C12 179.963 20.000 3
LPR var_10 C10 C11 C12 C13 180.000 20.000 3
LPR var_11 C11 C12 C13 N3 179.999 20.000 3
LPR var_12 C12 C13 N3 H3N1 179.978 20.000 1
LPR var_13 C1 C2 N1 C4 -83.227 20.000 3
LPR var_14 C2 N1 C4 C14 153.673 20.000 3
LPR var_15 N1 C4 C3 O2 -29.944 20.000 3
LPR var_16 N1 C4 C14 C15 -66.286 20.000 3
LPR var_17 C4 C14 C15 C16 -174.119 20.000 3
LPR var_18 C14 C15 C16 C21 -90.317 20.000 2
LPR CONST_2 C15 C16 C17 C18 180.000 0.000 0
LPR CONST_3 C15 C16 C21 C20 180.000 0.000 0
LPR CONST_4 C16 C21 C20 C19 0.000 0.000 0
LPR CONST_5 C21 C20 C19 C18 0.000 0.000 0
LPR CONST_6 C20 C19 C18 C17 0.000 0.000 0
LPR CONST_7 C19 C18 C17 C16 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
LPR chir_01 C4 C3 C14 N1 positiv
LPR chir_02 C2 N1 C1 C10 positiv
LPR chir_03 C5 N2 C6 C9 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
LPR plan-1 C3 0.020
LPR plan-1 O2 0.020
LPR plan-1 O3 0.020
LPR plan-1 C4 0.020
LPR plan-2 C16 0.020
LPR plan-2 C15 0.020
LPR plan-2 C17 0.020
LPR plan-2 C21 0.020
LPR plan-2 C18 0.020
LPR plan-2 C19 0.020
LPR plan-2 C20 0.020
LPR plan-2 H17 0.020
LPR plan-2 H18 0.020
LPR plan-2 H19 0.020
LPR plan-2 H20 0.020
LPR plan-2 H21 0.020
LPR plan-3 N1 0.020
LPR plan-3 C4 0.020
LPR plan-3 C2 0.020
LPR plan-3 H1 0.020
LPR plan-4 N3 0.020
LPR plan-4 C13 0.020
LPR plan-4 H3N1 0.020
LPR plan-4 H3N2 0.020
LPR plan-5 C1 0.020
LPR plan-5 C2 0.020
LPR plan-5 O1 0.020
LPR plan-5 N2 0.020
LPR plan-6 N2 0.020
LPR plan-6 C1 0.020
LPR plan-6 C5 0.020
LPR plan-6 C8 0.020
LPR plan-7 C9 0.020
LPR plan-7 O4 0.020
LPR plan-7 O5 0.020
LPR plan-7 C5 0.020
# ------------------------------------------------------
|
