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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
ZPR ZPR 'N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLI' non-polymer 46 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZPR
#
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
ZPR O16 O O 0.000 0.000 0.000 0.000
ZPR C15 C C 0.000 -0.418 1.124 -0.194
ZPR N14 N N 0.000 -0.825 1.881 0.844
ZPR C13 C CH2 0.000 -1.352 3.258 0.752
ZPR H131 H H 0.000 -2.424 3.267 0.547
ZPR H132 H H 0.000 -0.831 3.839 -0.013
ZPR C12 C CH2 0.000 -1.085 3.878 2.145
ZPR H121 H H 0.000 -1.773 4.689 2.394
ZPR H122 H H 0.000 -0.057 4.223 2.273
ZPR C11 C CH2 0.000 -1.348 2.668 3.080
ZPR H112 H H 0.000 -2.410 2.527 3.295
ZPR H111 H H 0.000 -0.794 2.735 4.019
ZPR C10 C CH1 0.000 -0.825 1.474 2.256
ZPR H101 H H 0.000 0.197 1.223 2.571
ZPR C8 C C 0.000 -1.728 0.283 2.448
ZPR O9 O O 0.000 -2.675 0.117 1.710
ZPR N7 N N 0.000 -1.482 -0.595 3.439
ZPR C6 C CH2 0.000 -0.372 -0.516 4.401
ZPR H61 H H 0.000 -0.426 0.414 4.971
ZPR H62 H H 0.000 0.587 -0.569 3.883
ZPR C5 C CH2 0.000 -0.507 -1.718 5.360
ZPR H51 H H 0.000 -0.278 -1.457 6.395
ZPR H52 H H 0.000 0.106 -2.568 5.056
ZPR C4 C CH2 0.000 -2.008 -2.091 5.238
ZPR H42 H H 0.000 -2.658 -1.469 5.857
ZPR H41 H H 0.000 -2.209 -3.144 5.446
ZPR C3 C CH1 0.000 -2.281 -1.796 3.742
ZPR H31 H H 0.000 -1.953 -2.641 3.120
ZPR C1 C C1 0.000 -3.745 -1.521 3.520
ZPR H11 H H 0.000 -4.232 -0.729 4.063
ZPR O2 O O 0.000 -4.373 -2.189 2.734
ZPR O17 O O2 0.000 -0.473 1.615 -1.447
ZPR C18 C CH2 0.000 -0.032 0.801 -2.565
ZPR H181 H H 0.000 -0.633 -0.110 -2.611
ZPR H182 H H 0.000 1.018 0.535 -2.430
ZPR C19 C CR6 0.000 -0.195 1.578 -3.847
ZPR C24 C CR16 0.000 -1.376 1.497 -4.559
ZPR H241 H H 0.000 -2.185 0.873 -4.198
ZPR C23 C CR16 0.000 -1.527 2.213 -5.732
ZPR H231 H H 0.000 -2.456 2.155 -6.286
ZPR C22 C CR16 0.000 -0.493 3.002 -6.197
ZPR H221 H H 0.000 -0.610 3.561 -7.118
ZPR C21 C CR16 0.000 0.690 3.079 -5.489
ZPR H211 H H 0.000 1.501 3.697 -5.854
ZPR C20 C CR16 0.000 0.840 2.366 -4.313
ZPR H201 H H 0.000 1.768 2.425 -3.758
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
ZPR O16 n/a C15 START
ZPR C15 O16 O17 .
ZPR N14 C15 C10 .
ZPR C13 N14 C12 .
ZPR H131 C13 . .
ZPR H132 C13 . .
ZPR C12 C13 C11 .
ZPR H121 C12 . .
ZPR H122 C12 . .
ZPR C11 C12 H111 .
ZPR H112 C11 . .
ZPR H111 C11 . .
ZPR C10 N14 C8 .
ZPR H101 C10 . .
ZPR C8 C10 N7 .
ZPR O9 C8 . .
ZPR N7 C8 C3 .
ZPR C6 N7 C5 .
ZPR H61 C6 . .
ZPR H62 C6 . .
ZPR C5 C6 C4 .
ZPR H51 C5 . .
ZPR H52 C5 . .
ZPR C4 C5 H41 .
ZPR H42 C4 . .
ZPR H41 C4 . .
ZPR C3 N7 C1 .
ZPR H31 C3 . .
ZPR C1 C3 O2 .
ZPR H11 C1 . .
ZPR O2 C1 . .
ZPR O17 C15 C18 .
ZPR C18 O17 C19 .
ZPR H181 C18 . .
ZPR H182 C18 . .
ZPR C19 C18 C24 .
ZPR C24 C19 C23 .
ZPR H241 C24 . .
ZPR C23 C24 C22 .
ZPR H231 C23 . .
ZPR C22 C23 C21 .
ZPR H221 C22 . .
ZPR C21 C22 C20 .
ZPR H211 C21 . .
ZPR C20 C21 H201 .
ZPR H201 C20 . END
ZPR C3 C4 . ADD
ZPR C10 C11 . ADD
ZPR C19 C20 . 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
ZPR O2 C1 double 1.220 0.020
ZPR C1 C3 single 1.510 0.020
ZPR H11 C1 single 1.077 0.020
ZPR C3 C4 single 1.524 0.020
ZPR C3 N7 single 1.455 0.020
ZPR H31 C3 single 1.099 0.020
ZPR C4 C5 single 1.524 0.020
ZPR H41 C4 single 1.092 0.020
ZPR H42 C4 single 1.092 0.020
ZPR C5 C6 single 1.524 0.020
ZPR H51 C5 single 1.092 0.020
ZPR H52 C5 single 1.092 0.020
ZPR C6 N7 single 1.455 0.020
ZPR H61 C6 single 1.092 0.020
ZPR H62 C6 single 1.092 0.020
ZPR N7 C8 single 1.330 0.020
ZPR O9 C8 double 1.220 0.020
ZPR C8 C10 single 1.500 0.020
ZPR C10 C11 single 1.524 0.020
ZPR C10 N14 single 1.455 0.020
ZPR H101 C10 single 1.099 0.020
ZPR C11 C12 single 1.524 0.020
ZPR H111 C11 single 1.092 0.020
ZPR H112 C11 single 1.092 0.020
ZPR C12 C13 single 1.524 0.020
ZPR H121 C12 single 1.092 0.020
ZPR H122 C12 single 1.092 0.020
ZPR C13 N14 single 1.455 0.020
ZPR H131 C13 single 1.092 0.020
ZPR H132 C13 single 1.092 0.020
ZPR N14 C15 single 1.330 0.020
ZPR C15 O16 double 1.220 0.020
ZPR O17 C15 single 1.454 0.020
ZPR C18 O17 single 1.426 0.020
ZPR C19 C18 single 1.511 0.020
ZPR H181 C18 single 1.092 0.020
ZPR H182 C18 single 1.092 0.020
ZPR C19 C20 double 1.390 0.020
ZPR C24 C19 single 1.390 0.020
ZPR C20 C21 single 1.390 0.020
ZPR H201 C20 single 1.083 0.020
ZPR C21 C22 double 1.390 0.020
ZPR H211 C21 single 1.083 0.020
ZPR C22 C23 single 1.390 0.020
ZPR H221 C22 single 1.083 0.020
ZPR C23 C24 double 1.390 0.020
ZPR H231 C23 single 1.083 0.020
ZPR H241 C24 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
ZPR O16 C15 N14 123.000 3.000
ZPR O16 C15 O17 119.000 3.000
ZPR N14 C15 O17 120.000 3.000
ZPR C15 N14 C13 127.000 3.000
ZPR C15 N14 C10 121.000 3.000
ZPR C13 N14 C10 112.000 3.000
ZPR N14 C13 H131 109.470 3.000
ZPR N14 C13 H132 109.470 3.000
ZPR N14 C13 C12 105.000 3.000
ZPR H131 C13 H132 107.900 3.000
ZPR H131 C13 C12 109.470 3.000
ZPR H132 C13 C12 109.470 3.000
ZPR C13 C12 H121 109.470 3.000
ZPR C13 C12 H122 109.470 3.000
ZPR C13 C12 C11 111.000 3.000
ZPR H121 C12 H122 107.900 3.000
ZPR H121 C12 C11 109.470 3.000
ZPR H122 C12 C11 109.470 3.000
ZPR C12 C11 H112 109.470 3.000
ZPR C12 C11 H111 109.470 3.000
ZPR C12 C11 C10 111.000 3.000
ZPR H112 C11 H111 107.900 3.000
ZPR H112 C11 C10 109.470 3.000
ZPR H111 C11 C10 109.470 3.000
ZPR N14 C10 H101 109.470 3.000
ZPR N14 C10 C8 111.600 3.000
ZPR N14 C10 C11 105.000 3.000
ZPR H101 C10 C8 108.810 3.000
ZPR H101 C10 C11 108.340 3.000
ZPR C8 C10 C11 109.470 3.000
ZPR C10 C8 O9 120.500 3.000
ZPR C10 C8 N7 116.500 3.000
ZPR O9 C8 N7 123.000 3.000
ZPR C8 N7 C6 127.000 3.000
ZPR C8 N7 C3 121.000 3.000
ZPR C6 N7 C3 112.000 3.000
ZPR N7 C6 H61 109.470 3.000
ZPR N7 C6 H62 109.470 3.000
ZPR N7 C6 C5 105.000 3.000
ZPR H61 C6 H62 107.900 3.000
ZPR H61 C6 C5 109.470 3.000
ZPR H62 C6 C5 109.470 3.000
ZPR C6 C5 H51 109.470 3.000
ZPR C6 C5 H52 109.470 3.000
ZPR C6 C5 C4 111.000 3.000
ZPR H51 C5 H52 107.900 3.000
ZPR H51 C5 C4 109.470 3.000
ZPR H52 C5 C4 109.470 3.000
ZPR C5 C4 H42 109.470 3.000
ZPR C5 C4 H41 109.470 3.000
ZPR C5 C4 C3 111.000 3.000
ZPR H42 C4 H41 107.900 3.000
ZPR H42 C4 C3 109.470 3.000
ZPR H41 C4 C3 109.470 3.000
ZPR N7 C3 H31 109.470 3.000
ZPR N7 C3 C1 111.600 3.000
ZPR N7 C3 C4 105.000 3.000
ZPR H31 C3 C1 108.810 3.000
ZPR H31 C3 C4 108.340 3.000
ZPR C1 C3 C4 109.470 3.000
ZPR C3 C1 H11 120.000 3.000
ZPR C3 C1 O2 120.500 3.000
ZPR H11 C1 O2 123.000 3.000
ZPR C15 O17 C18 120.000 3.000
ZPR O17 C18 H181 109.470 3.000
ZPR O17 C18 H182 109.470 3.000
ZPR O17 C18 C19 109.470 3.000
ZPR H181 C18 H182 107.900 3.000
ZPR H181 C18 C19 109.470 3.000
ZPR H182 C18 C19 109.470 3.000
ZPR C18 C19 C24 120.000 3.000
ZPR C18 C19 C20 120.000 3.000
ZPR C24 C19 C20 120.000 3.000
ZPR C19 C24 H241 120.000 3.000
ZPR C19 C24 C23 120.000 3.000
ZPR H241 C24 C23 120.000 3.000
ZPR C24 C23 H231 120.000 3.000
ZPR C24 C23 C22 120.000 3.000
ZPR H231 C23 C22 120.000 3.000
ZPR C23 C22 H221 120.000 3.000
ZPR C23 C22 C21 120.000 3.000
ZPR H221 C22 C21 120.000 3.000
ZPR C22 C21 H211 120.000 3.000
ZPR C22 C21 C20 120.000 3.000
ZPR H211 C21 C20 120.000 3.000
ZPR C21 C20 H201 120.000 3.000
ZPR C21 C20 C19 120.000 3.000
ZPR H201 C20 C19 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
ZPR CONST_1 O16 C15 N14 C10 0.000 0.000 0
ZPR var_1 C15 N14 C13 C12 -150.000 20.000 1
ZPR var_2 N14 C13 C12 C11 -30.000 20.000 3
ZPR var_3 C13 C12 C11 C10 30.000 20.000 3
ZPR var_4 C15 N14 C10 C8 -60.000 20.000 3
ZPR var_5 N14 C10 C11 C12 -30.000 20.000 3
ZPR var_6 N14 C10 C8 N7 151.747 20.000 3
ZPR CONST_2 C10 C8 N7 C3 180.000 0.000 0
ZPR var_7 C8 N7 C6 C5 180.000 20.000 1
ZPR var_8 N7 C6 C5 C4 -30.000 20.000 3
ZPR var_9 C6 C5 C4 C3 30.000 20.000 3
ZPR var_10 C8 N7 C3 C1 -30.000 20.000 3
ZPR var_11 N7 C3 C4 C5 -30.000 20.000 3
ZPR var_12 N7 C3 C1 O2 121.555 20.000 1
ZPR var_13 O16 C15 O17 C18 -0.026 20.000 1
ZPR var_14 C15 O17 C18 C19 -179.972 20.000 1
ZPR var_15 O17 C18 C19 C24 -90.242 20.000 2
ZPR CONST_3 C18 C19 C20 C21 180.000 0.000 0
ZPR CONST_4 C18 C19 C24 C23 180.000 0.000 0
ZPR CONST_5 C19 C24 C23 C22 0.000 0.000 0
ZPR CONST_6 C24 C23 C22 C21 0.000 0.000 0
ZPR CONST_7 C23 C22 C21 C20 0.000 0.000 0
ZPR CONST_8 C22 C21 C20 C19 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
ZPR chir_01 C3 C1 C4 N7 positiv
ZPR chir_02 C10 C8 C11 N14 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
ZPR plan-1 C1 0.020
ZPR plan-1 O2 0.020
ZPR plan-1 C3 0.020
ZPR plan-1 H11 0.020
ZPR plan-2 N7 0.020
ZPR plan-2 C3 0.020
ZPR plan-2 C6 0.020
ZPR plan-2 C8 0.020
ZPR plan-3 C8 0.020
ZPR plan-3 N7 0.020
ZPR plan-3 O9 0.020
ZPR plan-3 C10 0.020
ZPR plan-4 N14 0.020
ZPR plan-4 C10 0.020
ZPR plan-4 C13 0.020
ZPR plan-4 C15 0.020
ZPR plan-5 C15 0.020
ZPR plan-5 N14 0.020
ZPR plan-5 O16 0.020
ZPR plan-5 O17 0.020
ZPR plan-6 C19 0.020
ZPR plan-6 C18 0.020
ZPR plan-6 C20 0.020
ZPR plan-6 C24 0.020
ZPR plan-6 C21 0.020
ZPR plan-6 C22 0.020
ZPR plan-6 C23 0.020
ZPR plan-6 H201 0.020
ZPR plan-6 H211 0.020
ZPR plan-6 H221 0.020
ZPR plan-6 H231 0.020
ZPR plan-6 H241 0.020
# ------------------------------------------------------
|
