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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
CAZ CAZ 'ACYLATED CEFTAZIDIME ' non-polymer 48 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAZ
#
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
CAZ O2B O OC -0.500 0.000 0.000 0.000
CAZ C21 C C 0.000 0.186 1.231 -0.124
CAZ O2A O OC -0.500 1.344 1.698 -0.054
CAZ C18 C CT 0.000 -0.984 2.151 -0.359
CAZ C19 C CH3 0.000 -0.799 2.882 -1.690
CAZ H193 H H 0.000 -0.743 2.175 -2.478
CAZ H192 H H 0.000 -1.621 3.529 -1.856
CAZ H191 H H 0.000 0.095 3.449 -1.662
CAZ C20 C CH3 0.000 -1.065 3.173 0.777
CAZ H203 H H 0.000 -1.193 2.668 1.699
CAZ H202 H H 0.000 -0.171 3.741 0.807
CAZ H201 H H 0.000 -1.888 3.820 0.613
CAZ O17 O O2 0.000 -2.190 1.386 -0.399
CAZ N16 N N 0.000 -3.248 2.301 -0.622
CAZ C13 C C 0.000 -4.475 1.871 -0.704
CAZ C14 C CR5 0.000 -5.591 2.835 -0.806
CAZ N19 N NRD5 0.000 -6.849 2.433 -0.631
CAZ C17 C CR5 0.000 -7.856 3.282 -0.714
CAZ N18 N NH2 0.000 -9.211 3.049 -0.560
CAZ H182 H H 0.000 -9.554 2.117 -0.346
CAZ H181 H H 0.000 -9.880 3.807 -0.658
CAZ S16 S S2 0.000 -7.008 4.810 -1.087
CAZ C15 C CR15 0.000 -5.345 4.153 -1.089
CAZ H15C H H 0.000 -4.403 4.657 -1.266
CAZ C11 C C 0.000 -4.753 0.416 -0.695
CAZ O12 O O 0.000 -3.861 -0.372 -0.445
CAZ N10 N NH1 0.000 -5.993 -0.036 -0.963
CAZ H10N H H 0.000 -6.746 0.619 -1.119
CAZ C7 C CH1 0.000 -6.250 -1.477 -1.029
CAZ HC7 H H 0.000 -5.622 -1.995 -0.291
CAZ C8 C C1 0.000 -5.924 -1.983 -2.411
CAZ HC8 H H 0.000 -6.052 -3.026 -2.647
CAZ O9 O O 0.000 -5.518 -1.218 -3.253
CAZ C6 C CH1 0.000 -7.725 -1.746 -0.723
CAZ HC6 H H 0.000 -8.346 -1.301 -1.513
CAZ S1 S S2 0.000 -8.008 -3.538 -0.680
CAZ N5 N N 0.000 -8.067 -1.138 0.552
CAZ C4 C C 0.000 -8.894 -1.572 1.422
CAZ "C4'" C C 0.000 -9.087 -0.754 2.649
CAZ O4B O OC -0.500 -9.966 -1.074 3.481
CAZ O4A O OC -0.500 -8.374 0.254 2.849
CAZ C3 C C 0.000 -9.668 -2.817 1.309
CAZ "C3'" C C2 0.000 -10.326 -3.299 2.359
CAZ HC32 H H 0.000 -10.215 -2.838 3.328
CAZ HC31 H H 0.000 -10.974 -4.155 2.247
CAZ C2 C CH2 0.000 -9.706 -3.542 -0.020
CAZ HC22 H H 0.000 -10.370 -3.029 -0.718
CAZ HC21 H H 0.000 -10.044 -4.571 0.113
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
CAZ O2B n/a C21 START
CAZ C21 O2B C18 .
CAZ O2A C21 . .
CAZ C18 C21 O17 .
CAZ C19 C18 H191 .
CAZ H193 C19 . .
CAZ H192 C19 . .
CAZ H191 C19 . .
CAZ C20 C18 H201 .
CAZ H203 C20 . .
CAZ H202 C20 . .
CAZ H201 C20 . .
CAZ O17 C18 N16 .
CAZ N16 O17 C13 .
CAZ C13 N16 C11 .
CAZ C14 C13 N19 .
CAZ N19 C14 C17 .
CAZ C17 N19 S16 .
CAZ N18 C17 H181 .
CAZ H182 N18 . .
CAZ H181 N18 . .
CAZ S16 C17 C15 .
CAZ C15 S16 H15C .
CAZ H15C C15 . .
CAZ C11 C13 N10 .
CAZ O12 C11 . .
CAZ N10 C11 C7 .
CAZ H10N N10 . .
CAZ C7 N10 C6 .
CAZ HC7 C7 . .
CAZ C8 C7 O9 .
CAZ HC8 C8 . .
CAZ O9 C8 . .
CAZ C6 C7 N5 .
CAZ HC6 C6 . .
CAZ S1 C6 . .
CAZ N5 C6 C4 .
CAZ C4 N5 C3 .
CAZ "C4'" C4 O4A .
CAZ O4B "C4'" . .
CAZ O4A "C4'" . .
CAZ C3 C4 C2 .
CAZ "C3'" C3 HC31 .
CAZ HC32 "C3'" . .
CAZ HC31 "C3'" . .
CAZ C2 C3 HC21 .
CAZ HC22 C2 . .
CAZ HC21 C2 . END
CAZ S1 C2 . ADD
CAZ C14 C15 . 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
CAZ S1 C2 single 1.762 0.020
CAZ S1 C6 single 1.765 0.020
CAZ C2 C3 single 1.510 0.020
CAZ HC21 C2 single 1.092 0.020
CAZ HC22 C2 single 1.092 0.020
CAZ "C3'" C3 double 1.320 0.020
CAZ C3 C4 single 1.460 0.020
CAZ HC31 "C3'" single 1.077 0.020
CAZ HC32 "C3'" single 1.077 0.020
CAZ "C4'" C4 single 1.460 0.020
CAZ C4 N5 double 1.260 0.020
CAZ O4A "C4'" deloc 1.250 0.020
CAZ O4B "C4'" deloc 1.250 0.020
CAZ N5 C6 single 1.455 0.020
CAZ C6 C7 single 1.524 0.020
CAZ HC6 C6 single 1.099 0.020
CAZ C8 C7 single 1.510 0.020
CAZ C7 N10 single 1.450 0.020
CAZ HC7 C7 single 1.099 0.020
CAZ O9 C8 double 1.220 0.020
CAZ HC8 C8 single 1.077 0.020
CAZ N10 C11 single 1.330 0.020
CAZ H10N N10 single 1.010 0.020
CAZ O12 C11 double 1.220 0.020
CAZ C11 C13 single 1.460 0.020
CAZ C13 N16 double 1.260 0.020
CAZ C14 C13 single 1.490 0.020
CAZ N16 O17 single 1.255 0.020
CAZ O17 C18 single 1.426 0.020
CAZ C19 C18 single 1.524 0.020
CAZ C20 C18 single 1.524 0.020
CAZ C18 C21 single 1.507 0.020
CAZ C14 C15 double 1.387 0.020
CAZ N19 C14 single 1.350 0.020
CAZ C15 S16 single 1.745 0.020
CAZ H15C C15 single 1.083 0.020
CAZ S16 C17 single 1.745 0.020
CAZ N18 C17 single 1.355 0.020
CAZ C17 N19 double 1.350 0.020
CAZ H181 N18 single 1.010 0.020
CAZ H182 N18 single 1.010 0.020
CAZ H191 C19 single 1.059 0.020
CAZ H192 C19 single 1.059 0.020
CAZ H193 C19 single 1.059 0.020
CAZ H201 C20 single 1.059 0.020
CAZ H202 C20 single 1.059 0.020
CAZ H203 C20 single 1.059 0.020
CAZ O2A C21 deloc 1.250 0.020
CAZ C21 O2B 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
CAZ O2B C21 O2A 123.000 3.000
CAZ O2B C21 C18 118.500 3.000
CAZ O2A C21 C18 118.500 3.000
CAZ C21 C18 C19 109.470 3.000
CAZ C21 C18 C20 109.470 3.000
CAZ C21 C18 O17 109.470 3.000
CAZ C19 C18 C20 111.000 3.000
CAZ C19 C18 O17 109.470 3.000
CAZ C20 C18 O17 109.470 3.000
CAZ C18 C19 H193 109.470 3.000
CAZ C18 C19 H192 109.470 3.000
CAZ C18 C19 H191 109.470 3.000
CAZ H193 C19 H192 109.470 3.000
CAZ H193 C19 H191 109.470 3.000
CAZ H192 C19 H191 109.470 3.000
CAZ C18 C20 H203 109.470 3.000
CAZ C18 C20 H202 109.470 3.000
CAZ C18 C20 H201 109.470 3.000
CAZ H203 C20 H202 109.470 3.000
CAZ H203 C20 H201 109.470 3.000
CAZ H202 C20 H201 109.470 3.000
CAZ C18 O17 N16 120.000 3.000
CAZ O17 N16 C13 120.000 3.000
CAZ N16 C13 C14 120.000 3.000
CAZ N16 C13 C11 116.500 3.000
CAZ C14 C13 C11 120.000 3.000
CAZ C13 C14 N19 126.000 3.000
CAZ C13 C14 C15 126.000 3.000
CAZ N19 C14 C15 108.000 3.000
CAZ C14 N19 C17 108.000 3.000
CAZ N19 C17 N18 108.000 3.000
CAZ N19 C17 S16 108.000 3.000
CAZ N18 C17 S16 108.000 3.000
CAZ C17 N18 H182 120.000 3.000
CAZ C17 N18 H181 120.000 3.000
CAZ H182 N18 H181 120.000 3.000
CAZ C17 S16 C15 97.315 3.000
CAZ S16 C15 H15C 108.000 3.000
CAZ S16 C15 C14 108.000 3.000
CAZ H15C C15 C14 126.000 3.000
CAZ C13 C11 O12 120.500 3.000
CAZ C13 C11 N10 120.000 3.000
CAZ O12 C11 N10 123.000 3.000
CAZ C11 N10 H10N 120.000 3.000
CAZ C11 N10 C7 121.500 3.000
CAZ H10N N10 C7 118.500 3.000
CAZ N10 C7 HC7 108.550 3.000
CAZ N10 C7 C8 111.600 3.000
CAZ N10 C7 C6 110.000 3.000
CAZ HC7 C7 C8 108.810 3.000
CAZ HC7 C7 C6 108.340 3.000
CAZ C8 C7 C6 109.470 3.000
CAZ C7 C8 HC8 120.000 3.000
CAZ C7 C8 O9 120.500 3.000
CAZ HC8 C8 O9 123.000 3.000
CAZ C7 C6 HC6 108.340 3.000
CAZ C7 C6 S1 109.500 3.000
CAZ C7 C6 N5 105.000 3.000
CAZ HC6 C6 S1 109.500 3.000
CAZ HC6 C6 N5 109.470 3.000
CAZ S1 C6 N5 109.500 3.000
CAZ C6 S1 C2 98.934 3.000
CAZ C6 N5 C4 121.000 3.000
CAZ N5 C4 "C4'" 116.500 3.000
CAZ N5 C4 C3 116.500 3.000
CAZ "C4'" C4 C3 120.000 3.000
CAZ C4 "C4'" O4B 120.000 3.000
CAZ C4 "C4'" O4A 120.000 3.000
CAZ O4B "C4'" O4A 123.000 3.000
CAZ C4 C3 "C3'" 120.000 3.000
CAZ C4 C3 C2 120.000 3.000
CAZ "C3'" C3 C2 120.000 3.000
CAZ C3 "C3'" HC32 120.000 3.000
CAZ C3 "C3'" HC31 120.000 3.000
CAZ HC32 "C3'" HC31 120.000 3.000
CAZ C3 C2 HC22 109.470 3.000
CAZ C3 C2 HC21 109.470 3.000
CAZ C3 C2 S1 109.500 3.000
CAZ HC22 C2 HC21 107.900 3.000
CAZ HC22 C2 S1 109.500 3.000
CAZ HC21 C2 S1 109.500 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
CAZ var_1 O2B C21 C18 O17 0.023 20.000 1
CAZ var_2 C21 C18 C19 H191 -60.008 20.000 1
CAZ var_3 C21 C18 C20 H201 -179.982 20.000 1
CAZ var_4 C21 C18 O17 N16 -179.975 20.000 1
CAZ var_5 C18 O17 N16 C13 179.978 20.000 1
CAZ CONST_1 O17 N16 C13 C11 0.000 0.000 0
CAZ var_6 N16 C13 C14 N19 -166.923 20.000 1
CAZ CONST_2 C13 C14 C15 S16 180.000 0.000 0
CAZ CONST_3 C13 C14 N19 C17 180.000 0.000 0
CAZ CONST_4 C14 N19 C17 S16 0.000 0.000 0
CAZ CONST_5 N19 C17 N18 H181 -179.636 0.000 0
CAZ CONST_6 N19 C17 S16 C15 0.000 0.000 0
CAZ CONST_7 C17 S16 C15 C14 0.000 0.000 0
CAZ var_7 N16 C13 C11 N10 -170.881 20.000 1
CAZ CONST_8 C13 C11 N10 C7 180.000 0.000 0
CAZ var_8 C11 N10 C7 C6 155.002 20.000 3
CAZ var_9 N10 C7 C8 O9 0.009 20.000 1
CAZ var_10 N10 C7 C6 N5 -54.345 20.000 3
CAZ var_11 C7 C6 S1 C2 180.000 20.000 1
CAZ var_12 C6 S1 C2 C3 -60.000 20.000 1
CAZ var_13 C7 C6 N5 C4 -150.000 20.000 3
CAZ CONST_9 C6 N5 C4 C3 0.000 0.000 0
CAZ var_14 N5 C4 "C4'" O4A -5.933 20.000 1
CAZ var_15 N5 C4 C3 C2 0.000 20.000 1
CAZ CONST_10 C4 C3 "C3'" HC31 173.654 0.000 0
CAZ var_16 C4 C3 C2 S1 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
CAZ chir_01 C6 S1 N5 C7 negativ
CAZ chir_02 C7 C6 C8 N10 negativ
CAZ chir_03 C18 O17 C19 C20 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
CAZ plan-1 C3 0.020
CAZ plan-1 C2 0.020
CAZ plan-1 "C3'" 0.020
CAZ plan-1 C4 0.020
CAZ plan-1 HC31 0.020
CAZ plan-1 HC32 0.020
CAZ plan-2 C4 0.020
CAZ plan-2 C3 0.020
CAZ plan-2 "C4'" 0.020
CAZ plan-2 N5 0.020
CAZ plan-3 "C4'" 0.020
CAZ plan-3 C4 0.020
CAZ plan-3 O4A 0.020
CAZ plan-3 O4B 0.020
CAZ plan-4 N5 0.020
CAZ plan-4 C4 0.020
CAZ plan-4 C6 0.020
CAZ plan-5 C8 0.020
CAZ plan-5 C7 0.020
CAZ plan-5 O9 0.020
CAZ plan-5 HC8 0.020
CAZ plan-6 N10 0.020
CAZ plan-6 C7 0.020
CAZ plan-6 C11 0.020
CAZ plan-6 H10N 0.020
CAZ plan-7 C11 0.020
CAZ plan-7 N10 0.020
CAZ plan-7 O12 0.020
CAZ plan-7 C13 0.020
CAZ plan-7 H10N 0.020
CAZ plan-8 C13 0.020
CAZ plan-8 C11 0.020
CAZ plan-8 N16 0.020
CAZ plan-8 C14 0.020
CAZ plan-8 O17 0.020
CAZ plan-9 C14 0.020
CAZ plan-9 C13 0.020
CAZ plan-9 C15 0.020
CAZ plan-9 N19 0.020
CAZ plan-9 S16 0.020
CAZ plan-9 C17 0.020
CAZ plan-9 H15C 0.020
CAZ plan-9 N18 0.020
CAZ plan-9 H182 0.020
CAZ plan-9 H181 0.020
CAZ plan-10 N18 0.020
CAZ plan-10 C17 0.020
CAZ plan-10 H181 0.020
CAZ plan-10 H182 0.020
CAZ plan-11 C21 0.020
CAZ plan-11 C18 0.020
CAZ plan-11 O2A 0.020
CAZ plan-11 O2B 0.020
# ------------------------------------------------------
|
