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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
CZP CZP '(8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPE' non-polymer 60 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CZP
#
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
CZP O18 O O 0.000 0.000 0.000 0.000
CZP C3 C CR5 0.000 -0.971 -0.418 -0.611
CZP N4 N NR56 0.000 -2.267 0.016 -0.576
CZP C5 C CR16 0.000 -2.767 1.042 0.177
CZP H5 H H 0.000 -2.126 1.577 0.868
CZP C6 C CR6 0.000 -4.062 1.381 0.051
CZP C19 C CR6 0.000 -4.639 2.486 0.838
CZP C24 C CR16 0.000 -4.626 3.788 0.332
CZP H24 H H 0.000 -4.191 3.986 -0.640
CZP C23 C CR16 0.000 -5.171 4.835 1.076
CZP H23 H H 0.000 -5.159 5.844 0.682
CZP C20 C CR16 0.000 -5.202 2.236 2.092
CZP H20 H H 0.000 -5.215 1.228 2.487
CZP C21 C CR16 0.000 -5.747 3.283 2.836
CZP H21 H H 0.000 -6.182 3.087 3.808
CZP C22 C CR6 0.000 -5.731 4.582 2.328
CZP O25 O OH1 0.000 -6.264 5.603 3.054
CZP H25 H H 0.000 -7.207 5.681 2.857
CZP C2 C CT 0.000 -0.955 -1.551 -1.625
CZP O32 O O2 0.000 0.033 -1.244 -2.596
CZP O1 O OH1 0.000 -0.387 0.018 -3.183
CZP HO1 H H 0.000 -0.856 0.051 -4.046
CZP C10 C CH2 0.000 -0.586 -2.865 -0.950
CZP H101 H H 0.000 -1.323 -3.067 -0.170
CZP H102 H H 0.000 0.401 -2.750 -0.497
CZP C11 C CR6 0.000 -0.561 -4.009 -1.929
CZP C16 C CR16 0.000 0.619 -4.313 -2.595
CZP H16 H H 0.000 1.514 -3.731 -2.413
CZP C15 C CR16 0.000 0.641 -5.373 -3.501
CZP H15 H H 0.000 1.557 -5.619 -4.024
CZP C14 C CR6 0.000 -0.515 -6.118 -3.732
CZP O17 O OH1 0.000 -0.492 -7.154 -4.615
CZP H17 H H 0.000 -1.302 -7.674 -4.522
CZP C13 C CR16 0.000 -1.694 -5.803 -3.057
CZP H13 H H 0.000 -2.592 -6.381 -3.238
CZP C12 C CR16 0.000 -1.718 -4.743 -2.151
CZP H12 H H 0.000 -2.631 -4.494 -1.625
CZP N1 N NRD5 0.000 -2.358 -1.635 -2.105
CZP C9 C CR56 0.000 -2.996 -0.720 -1.443
CZP C8 C CH1 0.000 -4.482 -0.465 -1.596
CZP H8 H H 0.000 -4.704 -0.278 -2.656
CZP N7 N NR16 0.000 -4.890 0.695 -0.816
CZP HN7 H H 0.000 -5.870 1.030 -0.919
CZP C26 C CH2 0.000 -5.271 -1.683 -1.133
CZP H261 H H 0.000 -5.006 -1.888 -0.094
CZP H262 H H 0.000 -4.985 -2.533 -1.755
CZP C27 C CH1 0.000 -6.770 -1.457 -1.240
CZP H27 H H 0.000 -7.055 -0.610 -0.600
CZP C31 C CH2 0.000 -7.592 -2.682 -0.852
CZP H311 H H 0.000 -7.677 -2.795 0.231
CZP H312 H H 0.000 -7.189 -3.602 -1.281
CZP C30 C CH2 0.000 -8.969 -2.403 -1.445
CZP H301 H H 0.000 -9.623 -1.926 -0.712
CZP H302 H H 0.000 -9.436 -3.322 -1.804
CZP C29 C CH2 0.000 -8.739 -1.453 -2.621
CZP H291 H H 0.000 -9.270 -0.510 -2.473
CZP H292 H H 0.000 -9.060 -1.907 -3.561
CZP C28 C CH2 0.000 -7.237 -1.190 -2.667
CZP H282 H H 0.000 -7.009 -0.157 -2.939
CZP H281 H H 0.000 -6.723 -1.868 -3.352
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
CZP O18 n/a C3 START
CZP C3 O18 C2 .
CZP N4 C3 C5 .
CZP C5 N4 C6 .
CZP H5 C5 . .
CZP C6 C5 C19 .
CZP C19 C6 C20 .
CZP C24 C19 C23 .
CZP H24 C24 . .
CZP C23 C24 H23 .
CZP H23 C23 . .
CZP C20 C19 C21 .
CZP H20 C20 . .
CZP C21 C20 C22 .
CZP H21 C21 . .
CZP C22 C21 O25 .
CZP O25 C22 H25 .
CZP H25 O25 . .
CZP C2 C3 N1 .
CZP O32 C2 O1 .
CZP O1 O32 HO1 .
CZP HO1 O1 . .
CZP C10 C2 C11 .
CZP H101 C10 . .
CZP H102 C10 . .
CZP C11 C10 C16 .
CZP C16 C11 C15 .
CZP H16 C16 . .
CZP C15 C16 C14 .
CZP H15 C15 . .
CZP C14 C15 C13 .
CZP O17 C14 H17 .
CZP H17 O17 . .
CZP C13 C14 C12 .
CZP H13 C13 . .
CZP C12 C13 H12 .
CZP H12 C12 . .
CZP N1 C2 C9 .
CZP C9 N1 C8 .
CZP C8 C9 C26 .
CZP H8 C8 . .
CZP N7 C8 HN7 .
CZP HN7 N7 . .
CZP C26 C8 C27 .
CZP H261 C26 . .
CZP H262 C26 . .
CZP C27 C26 C31 .
CZP H27 C27 . .
CZP C31 C27 C30 .
CZP H311 C31 . .
CZP H312 C31 . .
CZP C30 C31 C29 .
CZP H301 C30 . .
CZP H302 C30 . .
CZP C29 C30 C28 .
CZP H291 C29 . .
CZP H292 C29 . .
CZP C28 C29 H281 .
CZP H282 C28 . .
CZP H281 C28 . END
CZP C22 C23 . ADD
CZP C6 N7 . ADD
CZP C27 C28 . ADD
CZP C9 N4 . ADD
CZP C11 C12 . 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
CZP O25 C22 single 1.362 0.020
CZP H25 O25 single 0.967 0.020
CZP C22 C23 double 1.390 0.020
CZP C22 C21 single 1.390 0.020
CZP C23 C24 single 1.390 0.020
CZP H23 C23 single 1.083 0.020
CZP C24 C19 double 1.390 0.020
CZP H24 C24 single 1.083 0.020
CZP C21 C20 double 1.390 0.020
CZP H21 C21 single 1.083 0.020
CZP C20 C19 single 1.390 0.020
CZP H20 C20 single 1.083 0.020
CZP C19 C6 single 1.487 0.020
CZP C6 N7 single 1.337 0.020
CZP C6 C5 double 1.390 0.020
CZP N7 C8 single 1.465 0.020
CZP HN7 N7 single 1.040 0.020
CZP C26 C8 single 1.524 0.020
CZP C8 C9 single 1.460 0.020
CZP H8 C8 single 1.099 0.020
CZP C27 C26 single 1.524 0.020
CZP H261 C26 single 1.092 0.020
CZP H262 C26 single 1.092 0.020
CZP C27 C28 single 1.524 0.020
CZP C31 C27 single 1.524 0.020
CZP H27 C27 single 1.099 0.020
CZP C28 C29 single 1.524 0.020
CZP H281 C28 single 1.092 0.020
CZP H282 C28 single 1.092 0.020
CZP C29 C30 single 1.524 0.020
CZP H291 C29 single 1.092 0.020
CZP H292 C29 single 1.092 0.020
CZP C30 C31 single 1.524 0.020
CZP H301 C30 single 1.092 0.020
CZP H302 C30 single 1.092 0.020
CZP H311 C31 single 1.092 0.020
CZP H312 C31 single 1.092 0.020
CZP C9 N4 single 1.337 0.020
CZP C9 N1 double 1.350 0.020
CZP C5 N4 single 1.337 0.020
CZP N4 C3 single 1.337 0.020
CZP H5 C5 single 1.083 0.020
CZP N1 C2 single 1.464 0.020
CZP C2 C3 single 1.500 0.020
CZP O32 C2 single 1.426 0.020
CZP C10 C2 single 1.524 0.020
CZP C3 O18 double 1.285 0.020
CZP O1 O32 single 1.369 0.020
CZP C11 C10 single 1.511 0.020
CZP H101 C10 single 1.092 0.020
CZP H102 C10 single 1.092 0.020
CZP C11 C12 double 1.390 0.020
CZP C16 C11 single 1.390 0.020
CZP C12 C13 single 1.390 0.020
CZP H12 C12 single 1.083 0.020
CZP C13 C14 double 1.390 0.020
CZP H13 C13 single 1.083 0.020
CZP O17 C14 single 1.362 0.020
CZP C14 C15 single 1.390 0.020
CZP H17 O17 single 0.967 0.020
CZP C15 C16 double 1.390 0.020
CZP H15 C15 single 1.083 0.020
CZP H16 C16 single 1.083 0.020
CZP HO1 O1 single 0.967 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
CZP O18 C3 N4 108.000 3.000
CZP O18 C3 C2 108.000 3.000
CZP N4 C3 C2 108.000 3.000
CZP C3 N4 C5 132.000 3.000
CZP C3 N4 C9 108.000 3.000
CZP C5 N4 C9 120.000 3.000
CZP N4 C5 H5 120.000 3.000
CZP N4 C5 C6 120.000 3.000
CZP H5 C5 C6 120.000 3.000
CZP C5 C6 C19 120.000 3.000
CZP C5 C6 N7 120.000 3.000
CZP C19 C6 N7 120.000 3.000
CZP C6 C19 C24 120.000 3.000
CZP C6 C19 C20 120.000 3.000
CZP C24 C19 C20 120.000 3.000
CZP C19 C24 H24 120.000 3.000
CZP C19 C24 C23 120.000 3.000
CZP H24 C24 C23 120.000 3.000
CZP C24 C23 H23 120.000 3.000
CZP C24 C23 C22 120.000 3.000
CZP H23 C23 C22 120.000 3.000
CZP C19 C20 H20 120.000 3.000
CZP C19 C20 C21 120.000 3.000
CZP H20 C20 C21 120.000 3.000
CZP C20 C21 H21 120.000 3.000
CZP C20 C21 C22 120.000 3.000
CZP H21 C21 C22 120.000 3.000
CZP C21 C22 O25 120.000 3.000
CZP C21 C22 C23 120.000 3.000
CZP O25 C22 C23 120.000 3.000
CZP C22 O25 H25 109.470 3.000
CZP C3 C2 O32 109.500 3.000
CZP C3 C2 C10 109.470 3.000
CZP C3 C2 N1 109.500 3.000
CZP O32 C2 C10 109.470 3.000
CZP O32 C2 N1 109.500 3.000
CZP C10 C2 N1 109.500 3.000
CZP C2 O32 O1 120.000 3.000
CZP O32 O1 HO1 120.000 3.000
CZP C2 C10 H101 109.470 3.000
CZP C2 C10 H102 109.470 3.000
CZP C2 C10 C11 109.470 3.000
CZP H101 C10 H102 107.900 3.000
CZP H101 C10 C11 109.470 3.000
CZP H102 C10 C11 109.470 3.000
CZP C10 C11 C16 120.000 3.000
CZP C10 C11 C12 120.000 3.000
CZP C16 C11 C12 120.000 3.000
CZP C11 C16 H16 120.000 3.000
CZP C11 C16 C15 120.000 3.000
CZP H16 C16 C15 120.000 3.000
CZP C16 C15 H15 120.000 3.000
CZP C16 C15 C14 120.000 3.000
CZP H15 C15 C14 120.000 3.000
CZP C15 C14 O17 120.000 3.000
CZP C15 C14 C13 120.000 3.000
CZP O17 C14 C13 120.000 3.000
CZP C14 O17 H17 109.470 3.000
CZP C14 C13 H13 120.000 3.000
CZP C14 C13 C12 120.000 3.000
CZP H13 C13 C12 120.000 3.000
CZP C13 C12 H12 120.000 3.000
CZP C13 C12 C11 120.000 3.000
CZP H12 C12 C11 120.000 3.000
CZP C2 N1 C9 108.000 3.000
CZP N1 C9 C8 120.000 3.000
CZP N1 C9 N4 108.000 3.000
CZP C8 C9 N4 120.000 3.000
CZP C9 C8 H8 109.500 3.000
CZP C9 C8 N7 109.500 3.000
CZP C9 C8 C26 109.500 3.000
CZP H8 C8 N7 109.500 3.000
CZP H8 C8 C26 108.340 3.000
CZP N7 C8 C26 109.500 3.000
CZP C8 N7 HN7 120.000 3.000
CZP C8 N7 C6 120.000 3.000
CZP HN7 N7 C6 120.000 3.000
CZP C8 C26 H261 109.470 3.000
CZP C8 C26 H262 109.470 3.000
CZP C8 C26 C27 111.000 3.000
CZP H261 C26 H262 107.900 3.000
CZP H261 C26 C27 109.470 3.000
CZP H262 C26 C27 109.470 3.000
CZP C26 C27 H27 108.340 3.000
CZP C26 C27 C31 109.470 3.000
CZP C26 C27 C28 109.470 3.000
CZP H27 C27 C31 108.340 3.000
CZP H27 C27 C28 108.340 3.000
CZP C31 C27 C28 109.470 3.000
CZP C27 C31 H311 109.470 3.000
CZP C27 C31 H312 109.470 3.000
CZP C27 C31 C30 111.000 3.000
CZP H311 C31 H312 107.900 3.000
CZP H311 C31 C30 109.470 3.000
CZP H312 C31 C30 109.470 3.000
CZP C31 C30 H301 109.470 3.000
CZP C31 C30 H302 109.470 3.000
CZP C31 C30 C29 111.000 3.000
CZP H301 C30 H302 107.900 3.000
CZP H301 C30 C29 109.470 3.000
CZP H302 C30 C29 109.470 3.000
CZP C30 C29 H291 109.470 3.000
CZP C30 C29 H292 109.470 3.000
CZP C30 C29 C28 111.000 3.000
CZP H291 C29 H292 107.900 3.000
CZP H291 C29 C28 109.470 3.000
CZP H292 C29 C28 109.470 3.000
CZP C29 C28 H282 109.470 3.000
CZP C29 C28 H281 109.470 3.000
CZP C29 C28 C27 111.000 3.000
CZP H282 C28 H281 107.900 3.000
CZP H282 C28 C27 109.470 3.000
CZP H281 C28 C27 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
CZP CONST_1 O18 C3 N4 C5 0.000 0.000 0
CZP CONST_2 C3 N4 C5 C6 180.000 0.000 0
CZP CONST_3 N4 C5 C6 C19 180.000 0.000 0
CZP CONST_4 C5 C6 N7 C8 0.000 0.000 0
CZP CONST_5 C5 C6 C19 C20 0.000 0.000 0
CZP CONST_6 C6 C19 C24 C23 180.000 0.000 0
CZP CONST_7 C19 C24 C23 C22 0.000 0.000 0
CZP CONST_8 C6 C19 C20 C21 180.000 0.000 0
CZP CONST_9 C19 C20 C21 C22 0.000 0.000 0
CZP CONST_10 C20 C21 C22 O25 180.000 0.000 0
CZP CONST_11 C21 C22 C23 C24 0.000 0.000 0
CZP var_1 C21 C22 O25 H25 -87.992 20.000 1
CZP CONST_12 O18 C3 C2 N1 180.000 0.000 0
CZP var_2 C3 C2 O32 O1 -59.998 20.000 1
CZP var_3 C2 O32 O1 HO1 -99.662 20.000 1
CZP var_4 C3 C2 C10 C11 -179.977 20.000 1
CZP var_5 C2 C10 C11 C16 89.922 20.000 2
CZP CONST_13 C10 C11 C12 C13 180.000 0.000 0
CZP CONST_14 C10 C11 C16 C15 180.000 0.000 0
CZP CONST_15 C11 C16 C15 C14 0.000 0.000 0
CZP CONST_16 C16 C15 C14 C13 0.000 0.000 0
CZP var_6 C15 C14 O17 H17 168.166 20.000 1
CZP CONST_17 C15 C14 C13 C12 0.000 0.000 0
CZP CONST_18 C14 C13 C12 C11 0.000 0.000 0
CZP CONST_19 C3 C2 N1 C9 0.000 0.000 0
CZP CONST_20 C2 N1 C9 C8 180.000 0.000 0
CZP CONST_21 N1 C9 N4 C3 0.000 0.000 0
CZP var_7 N1 C9 C8 C26 60.000 20.000 1
CZP CONST_22 C9 C8 N7 C6 0.000 0.000 0
CZP var_8 C9 C8 C26 C27 178.694 20.000 3
CZP var_9 C8 C26 C27 C31 177.069 20.000 3
CZP var_10 C26 C27 C28 C29 150.000 20.000 3
CZP var_11 C26 C27 C31 C30 -150.000 20.000 3
CZP var_12 C27 C31 C30 C29 30.000 20.000 3
CZP var_13 C31 C30 C29 C28 0.000 20.000 3
CZP var_14 C30 C29 C28 C27 -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
CZP chir_01 C8 N7 C26 C9 positiv
CZP chir_02 C27 C26 C28 C31 negativ
CZP chir_03 C2 N1 C3 O32 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
CZP plan-1 C22 0.020
CZP plan-1 O25 0.020
CZP plan-1 C23 0.020
CZP plan-1 C21 0.020
CZP plan-1 C24 0.020
CZP plan-1 C20 0.020
CZP plan-1 C19 0.020
CZP plan-1 H23 0.020
CZP plan-1 H24 0.020
CZP plan-1 H21 0.020
CZP plan-1 H20 0.020
CZP plan-1 C6 0.020
CZP plan-2 C6 0.020
CZP plan-2 C19 0.020
CZP plan-2 N7 0.020
CZP plan-2 C5 0.020
CZP plan-2 C8 0.020
CZP plan-2 HN7 0.020
CZP plan-2 N4 0.020
CZP plan-2 H5 0.020
CZP plan-2 C9 0.020
CZP plan-2 N1 0.020
CZP plan-2 C2 0.020
CZP plan-2 C3 0.020
CZP plan-2 O18 0.020
CZP plan-3 C11 0.020
CZP plan-3 C10 0.020
CZP plan-3 C12 0.020
CZP plan-3 C16 0.020
CZP plan-3 C13 0.020
CZP plan-3 C14 0.020
CZP plan-3 C15 0.020
CZP plan-3 H12 0.020
CZP plan-3 H13 0.020
CZP plan-3 O17 0.020
CZP plan-3 H15 0.020
CZP plan-3 H16 0.020
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