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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
X8Z X8Z 'L-CAPTOPRIL ' non-polymer 28 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X8Z
#
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
X8Z O2 O OC -0.500 0.000 0.000 0.000
X8Z C9 C C 0.000 -1.230 -0.154 0.170
X8Z O3 O OC -0.500 -1.646 -0.992 0.999
X8Z C8 C CH1 0.000 -2.209 0.670 -0.625
X8Z H8 H H 0.000 -2.056 0.500 -1.700
X8Z C7 C CH2 0.000 -2.022 2.167 -0.299
X8Z H71C H H 0.000 -1.443 2.694 -1.061
X8Z H72C H H 0.000 -1.566 2.330 0.680
X8Z C6 C CH2 0.000 -3.477 2.704 -0.290
X8Z H61C H H 0.000 -3.860 2.925 -1.288
X8Z H62C H H 0.000 -3.609 3.578 0.352
X8Z C5 C CH2 0.000 -4.250 1.502 0.307
X8Z H51C H H 0.000 -5.300 1.508 0.007
X8Z H52C H H 0.000 -4.184 1.479 1.397
X8Z N N N 0.000 -3.584 0.310 -0.252
X8Z C4 C C 0.000 -4.146 -0.906 -0.401
X8Z O1 O O 0.000 -3.504 -1.816 -0.880
X8Z C2 C CH1 0.000 -5.571 -1.136 0.034
X8Z H2 H H 0.000 -6.238 -0.469 -0.530
X8Z C3 C CH3 0.000 -5.702 -0.843 1.529
X8Z H33C H H 0.000 -6.704 -1.003 1.835
X8Z H32C H H 0.000 -5.060 -1.486 2.074
X8Z H31C H H 0.000 -5.434 0.165 1.717
X8Z C1 C CH2 0.000 -5.959 -2.591 -0.237
X8Z H11C H H 0.000 -5.354 -3.251 0.389
X8Z H12C H H 0.000 -5.779 -2.825 -1.289
X8Z S S SH1 0.000 -7.715 -2.832 0.146
X8Z H H H 0.000 -7.752 -4.123 -0.171
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
X8Z O2 n/a C9 START
X8Z C9 O2 C8 .
X8Z O3 C9 . .
X8Z C8 C9 C7 .
X8Z H8 C8 . .
X8Z C7 C8 C6 .
X8Z H71C C7 . .
X8Z H72C C7 . .
X8Z C6 C7 C5 .
X8Z H61C C6 . .
X8Z H62C C6 . .
X8Z C5 C6 N .
X8Z H51C C5 . .
X8Z H52C C5 . .
X8Z N C5 C4 .
X8Z C4 N C2 .
X8Z O1 C4 . .
X8Z C2 C4 C1 .
X8Z H2 C2 . .
X8Z C3 C2 H31C .
X8Z H33C C3 . .
X8Z H32C C3 . .
X8Z H31C C3 . .
X8Z C1 C2 S .
X8Z H11C C1 . .
X8Z H12C C1 . .
X8Z S C1 H .
X8Z H S . END
X8Z N C8 . 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
X8Z O1 C4 double 1.220 0.020
X8Z C2 C4 single 1.500 0.020
X8Z C4 N single 1.330 0.020
X8Z C1 C2 single 1.524 0.020
X8Z C3 C2 single 1.524 0.020
X8Z S C1 single 1.810 0.020
X8Z N C8 single 1.455 0.020
X8Z N C5 single 1.455 0.020
X8Z C8 C9 single 1.500 0.020
X8Z C7 C8 single 1.524 0.020
X8Z O3 C9 deloc 1.250 0.020
X8Z C9 O2 deloc 1.250 0.020
X8Z C5 C6 single 1.524 0.020
X8Z C6 C7 single 1.524 0.020
X8Z H2 C2 single 1.099 0.020
X8Z H11C C1 single 1.092 0.020
X8Z H12C C1 single 1.092 0.020
X8Z H31C C3 single 1.059 0.020
X8Z H32C C3 single 1.059 0.020
X8Z H33C C3 single 1.059 0.020
X8Z H S single 1.330 0.020
X8Z H8 C8 single 1.099 0.020
X8Z H51C C5 single 1.092 0.020
X8Z H52C C5 single 1.092 0.020
X8Z H71C C7 single 1.092 0.020
X8Z H72C C7 single 1.092 0.020
X8Z H61C C6 single 1.092 0.020
X8Z H62C C6 single 1.092 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
X8Z O2 C9 O3 123.000 3.000
X8Z O2 C9 C8 118.500 3.000
X8Z O3 C9 C8 118.500 3.000
X8Z C9 C8 H8 108.810 3.000
X8Z C9 C8 C7 109.470 3.000
X8Z C9 C8 N 111.600 3.000
X8Z H8 C8 C7 108.340 3.000
X8Z H8 C8 N 109.470 3.000
X8Z C7 C8 N 105.000 3.000
X8Z C8 C7 H71C 109.470 3.000
X8Z C8 C7 H72C 109.470 3.000
X8Z C8 C7 C6 111.000 3.000
X8Z H71C C7 H72C 107.900 3.000
X8Z H71C C7 C6 109.470 3.000
X8Z H72C C7 C6 109.470 3.000
X8Z C7 C6 H61C 109.470 3.000
X8Z C7 C6 H62C 109.470 3.000
X8Z C7 C6 C5 111.000 3.000
X8Z H61C C6 H62C 107.900 3.000
X8Z H61C C6 C5 109.470 3.000
X8Z H62C C6 C5 109.470 3.000
X8Z C6 C5 H51C 109.470 3.000
X8Z C6 C5 H52C 109.470 3.000
X8Z C6 C5 N 105.000 3.000
X8Z H51C C5 H52C 107.900 3.000
X8Z H51C C5 N 109.470 3.000
X8Z H52C C5 N 109.470 3.000
X8Z C5 N C4 127.000 3.000
X8Z C5 N C8 112.000 3.000
X8Z C4 N C8 121.000 3.000
X8Z N C4 O1 123.000 3.000
X8Z N C4 C2 116.500 3.000
X8Z O1 C4 C2 120.500 3.000
X8Z C4 C2 H2 108.810 3.000
X8Z C4 C2 C3 109.470 3.000
X8Z C4 C2 C1 109.470 3.000
X8Z H2 C2 C3 108.340 3.000
X8Z H2 C2 C1 108.340 3.000
X8Z C3 C2 C1 111.000 3.000
X8Z C2 C3 H33C 109.470 3.000
X8Z C2 C3 H32C 109.470 3.000
X8Z C2 C3 H31C 109.470 3.000
X8Z H33C C3 H32C 109.470 3.000
X8Z H33C C3 H31C 109.470 3.000
X8Z H32C C3 H31C 109.470 3.000
X8Z C2 C1 H11C 109.470 3.000
X8Z C2 C1 H12C 109.470 3.000
X8Z C2 C1 S 112.500 3.000
X8Z H11C C1 H12C 107.900 3.000
X8Z H11C C1 S 109.470 3.000
X8Z H12C C1 S 109.470 3.000
X8Z C1 S H 96.000 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
X8Z var_1 O2 C9 C8 C7 -62.187 20.000 3
X8Z var_2 C9 C8 C7 C6 -150.000 20.000 3
X8Z var_3 C8 C7 C6 C5 30.000 20.000 3
X8Z var_4 C7 C6 C5 N -30.000 20.000 3
X8Z var_5 C6 C5 N C4 -150.000 20.000 1
X8Z var_6 C5 N C8 C9 120.000 20.000 3
X8Z CONST_1 C5 N C4 C2 0.000 0.000 0
X8Z var_7 N C4 C2 C1 -179.733 20.000 3
X8Z var_8 C4 C2 C3 H31C 59.943 20.000 3
X8Z var_9 C4 C2 C1 S -174.974 20.000 3
X8Z var_10 C2 C1 S H -179.969 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
X8Z chir_01 C2 C4 C1 C3 negativ
X8Z chir_02 C8 N C9 C7 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
X8Z plan-1 C4 0.020
X8Z plan-1 O1 0.020
X8Z plan-1 C2 0.020
X8Z plan-1 N 0.020
X8Z plan-2 N 0.020
X8Z plan-2 C4 0.020
X8Z plan-2 C8 0.020
X8Z plan-2 C5 0.020
X8Z plan-3 C9 0.020
X8Z plan-3 C8 0.020
X8Z plan-3 O3 0.020
X8Z plan-3 O2 0.020
# ------------------------------------------------------
|
