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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
CEF CEF 'CEFOTAXIME GROUP ' non-polymer 48 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEF
#
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
CEF O12 O O 0.000 0.000 0.000 0.000
CEF C11 C C 0.000 -0.012 0.844 -0.881
CEF C13 C C 0.000 1.106 1.854 -0.914
CEF C14 C CR5 0.000 0.945 3.129 -0.164
CEF N19 N NRD5 0.000 -0.204 3.331 0.526
CEF C17 C CR5 0.000 -0.104 4.510 1.099
CEF N18 N NH2 0.000 -1.068 5.065 1.881
CEF HN82 H H 0.000 -1.637 5.821 1.525
CEF HN81 H H 0.000 -1.216 4.724 2.821
CEF S16 S S2 0.000 1.350 5.377 0.817
CEF C15 C CR15 0.000 1.908 4.077 -0.152
CEF H15 H H 0.000 2.861 4.024 -0.662
CEF N16 N N 0.000 2.191 1.606 -1.583
CEF O17 O O2 0.000 2.141 0.353 -2.209
CEF C18 C CH3 0.000 3.359 0.164 -2.913
CEF H183 H H 0.000 4.166 0.179 -2.229
CEF H182 H H 0.000 3.335 -0.769 -3.412
CEF H181 H H 0.000 3.480 0.941 -3.621
CEF N10 N NH1 0.000 -0.927 1.027 -1.899
CEF HN1 H H 0.000 -0.779 1.787 -2.548
CEF C7 C CH1 0.000 -2.079 0.189 -2.079
CEF H7 H H 0.000 -2.100 -0.563 -1.278
CEF C8 C C1 0.000 -1.921 -0.516 -3.404
CEF H88 H H 0.000 -1.078 -0.255 -4.022
CEF O9 O O 0.000 -2.701 -1.371 -3.815
CEF C6 C CH1 0.000 -3.366 1.002 -2.025
CEF H6 H H 0.000 -4.221 0.330 -2.180
CEF S1 S S2 0.000 -3.516 1.783 -0.388
CEF N5 N NH1 0.000 -3.358 2.004 -3.072
CEF HN2 H H 0.000 -2.749 1.845 -3.862
CEF C4 C C 0.000 -4.114 3.158 -3.078
CEF "C4'" C C 0.000 -4.012 3.944 -4.320
CEF O4B O OC -0.500 -3.808 3.171 -5.282
CEF O4A O OC -0.500 -4.119 5.190 -4.373
CEF C3 C C 0.000 -4.886 3.581 -2.051
CEF C2 C CH2 0.000 -4.960 2.826 -0.737
CEF H22 H H 0.000 -5.857 2.205 -0.778
CEF H21 H H 0.000 -5.071 3.572 0.053
CEF "C3'" C CH2 0.000 -5.774 4.801 -2.064
CEF "H3'1" H H 0.000 -6.529 4.285 -1.467
CEF "H3'2" H H 0.000 -5.992 4.658 -3.125
CEF "O2'" O O2 -0.500 -5.803 6.981 -1.582
CEF "C2'" C C 0.000 -5.016 6.008 -1.584
CEF "O1'" O O -0.500 -3.816 6.040 -1.230
CEF "C1'" C CH3 0.000 -5.324 8.312 -1.131
CEF "H1'3" H H 0.000 -6.098 8.900 -1.734
CEF "H1'2" H H 0.000 -5.651 8.636 -0.084
CEF "H1'1" H H 0.000 -4.441 9.028 -1.256
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
CEF O12 n/a C11 START
CEF C11 O12 N10 .
CEF C13 C11 N16 .
CEF C14 C13 N19 .
CEF N19 C14 C17 .
CEF C17 N19 S16 .
CEF N18 C17 HN81 .
CEF HN82 N18 . .
CEF HN81 N18 . .
CEF S16 C17 C15 .
CEF C15 S16 H15 .
CEF H15 C15 . .
CEF N16 C13 O17 .
CEF O17 N16 C18 .
CEF C18 O17 H181 .
CEF H183 C18 . .
CEF H182 C18 . .
CEF H181 C18 . .
CEF N10 C11 C7 .
CEF HN1 N10 . .
CEF C7 N10 C6 .
CEF H7 C7 . .
CEF C8 C7 O9 .
CEF H88 C8 . .
CEF O9 C8 . .
CEF C6 C7 N5 .
CEF H6 C6 . .
CEF S1 C6 . .
CEF N5 C6 C4 .
CEF HN2 N5 . .
CEF C4 N5 C3 .
CEF "C4'" C4 O4A .
CEF O4B "C4'" . .
CEF O4A "C4'" . .
CEF C3 C4 "C3'" .
CEF C2 C3 H21 .
CEF H22 C2 . .
CEF H21 C2 . .
CEF "C3'" C3 "O2'" .
CEF "H3'1" "C3'" . .
CEF "H3'2" "C3'" . .
CEF "O2'" "C3'" "C2'" .
CEF "C2'" "O2'" "C1'" .
CEF "O1'" "C2'" . .
CEF "C1'" "C2'" "H1'1" .
CEF "H1'3" "C1'" . .
CEF "H1'2" "C1'" . .
CEF "H1'1" "C1'" . END
CEF S1 C2 . ADD
CEF 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
CEF S1 C2 single 1.762 0.020
CEF S1 C6 single 1.765 0.020
CEF C2 C3 single 1.510 0.020
CEF H21 C2 single 1.092 0.020
CEF H22 C2 single 1.092 0.020
CEF "C3'" C3 single 1.510 0.020
CEF C3 C4 double 1.330 0.020
CEF "O2'" "C3'" single 1.426 0.020
CEF "H3'1" "C3'" single 1.092 0.020
CEF "H3'2" "C3'" single 1.092 0.020
CEF "O1'" "C2'" deloc 1.220 0.020
CEF "C2'" "O2'" deloc 1.454 0.020
CEF "C1'" "C2'" single 1.500 0.020
CEF "H1'1" "C1'" single 1.059 0.020
CEF "H1'2" "C1'" single 1.059 0.020
CEF "H1'3" "C1'" single 1.059 0.020
CEF "C4'" C4 single 1.460 0.020
CEF C4 N5 single 1.330 0.020
CEF O4A "C4'" deloc 1.250 0.020
CEF O4B "C4'" deloc 1.250 0.020
CEF N5 C6 single 1.450 0.020
CEF C6 C7 single 1.524 0.020
CEF H6 C6 single 1.099 0.020
CEF C8 C7 single 1.510 0.020
CEF C7 N10 single 1.450 0.020
CEF H7 C7 single 1.099 0.020
CEF O9 C8 double 1.220 0.020
CEF H88 C8 single 1.077 0.020
CEF N10 C11 single 1.330 0.020
CEF HN1 N10 single 1.010 0.020
CEF C11 O12 double 1.220 0.020
CEF C13 C11 single 1.460 0.020
CEF N16 C13 double 1.260 0.020
CEF C14 C13 single 1.490 0.020
CEF O17 N16 single 1.255 0.020
CEF C18 O17 single 1.426 0.020
CEF H181 C18 single 1.059 0.020
CEF H182 C18 single 1.059 0.020
CEF H183 C18 single 1.059 0.020
CEF C14 C15 double 1.387 0.020
CEF N19 C14 single 1.350 0.020
CEF C15 S16 single 1.745 0.020
CEF H15 C15 single 1.083 0.020
CEF S16 C17 single 1.745 0.020
CEF N18 C17 single 1.355 0.020
CEF C17 N19 double 1.350 0.020
CEF HN81 N18 single 1.010 0.020
CEF HN82 N18 single 1.010 0.020
CEF HN2 N5 single 1.010 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
CEF O12 C11 C13 120.500 3.000
CEF O12 C11 N10 123.000 3.000
CEF C13 C11 N10 120.000 3.000
CEF C11 C13 C14 120.000 3.000
CEF C11 C13 N16 116.500 3.000
CEF C14 C13 N16 120.000 3.000
CEF C13 C14 N19 126.000 3.000
CEF C13 C14 C15 126.000 3.000
CEF N19 C14 C15 108.000 3.000
CEF C14 N19 C17 108.000 3.000
CEF N19 C17 N18 108.000 3.000
CEF N19 C17 S16 108.000 3.000
CEF N18 C17 S16 108.000 3.000
CEF C17 N18 HN82 120.000 3.000
CEF C17 N18 HN81 120.000 3.000
CEF HN82 N18 HN81 120.000 3.000
CEF C17 S16 C15 89.148 3.000
CEF S16 C15 H15 108.000 3.000
CEF S16 C15 C14 108.000 3.000
CEF H15 C15 C14 126.000 3.000
CEF C13 N16 O17 120.000 3.000
CEF N16 O17 C18 120.000 3.000
CEF O17 C18 H183 109.470 3.000
CEF O17 C18 H182 109.470 3.000
CEF O17 C18 H181 109.470 3.000
CEF H183 C18 H182 109.470 3.000
CEF H183 C18 H181 109.470 3.000
CEF H182 C18 H181 109.470 3.000
CEF C11 N10 HN1 120.000 3.000
CEF C11 N10 C7 121.500 3.000
CEF HN1 N10 C7 118.500 3.000
CEF N10 C7 H7 108.550 3.000
CEF N10 C7 C8 111.600 3.000
CEF N10 C7 C6 110.000 3.000
CEF H7 C7 C8 108.810 3.000
CEF H7 C7 C6 108.340 3.000
CEF C8 C7 C6 109.470 3.000
CEF C7 C8 H88 120.000 3.000
CEF C7 C8 O9 120.500 3.000
CEF H88 C8 O9 123.000 3.000
CEF C7 C6 H6 108.340 3.000
CEF C7 C6 S1 109.500 3.000
CEF C7 C6 N5 110.000 3.000
CEF H6 C6 S1 109.500 3.000
CEF H6 C6 N5 108.550 3.000
CEF S1 C6 N5 109.500 3.000
CEF C6 S1 C2 97.998 3.000
CEF C6 N5 HN2 118.500 3.000
CEF C6 N5 C4 121.500 3.000
CEF HN2 N5 C4 120.000 3.000
CEF N5 C4 "C4'" 120.000 3.000
CEF N5 C4 C3 120.000 3.000
CEF "C4'" C4 C3 120.000 3.000
CEF C4 "C4'" O4B 120.000 3.000
CEF C4 "C4'" O4A 120.000 3.000
CEF O4B "C4'" O4A 123.000 3.000
CEF C4 C3 C2 120.000 3.000
CEF C4 C3 "C3'" 120.000 3.000
CEF C2 C3 "C3'" 120.000 3.000
CEF C3 C2 H22 109.470 3.000
CEF C3 C2 H21 109.470 3.000
CEF C3 C2 S1 109.500 3.000
CEF H22 C2 H21 107.900 3.000
CEF H22 C2 S1 109.500 3.000
CEF H21 C2 S1 109.500 3.000
CEF C3 "C3'" "H3'1" 109.470 3.000
CEF C3 "C3'" "H3'2" 109.470 3.000
CEF C3 "C3'" "O2'" 109.470 3.000
CEF "H3'1" "C3'" "H3'2" 107.900 3.000
CEF "H3'1" "C3'" "O2'" 109.470 3.000
CEF "H3'2" "C3'" "O2'" 109.470 3.000
CEF "C3'" "O2'" "C2'" 120.000 3.000
CEF "O2'" "C2'" "O1'" 119.000 3.000
CEF "O2'" "C2'" "C1'" 120.000 3.000
CEF "O1'" "C2'" "C1'" 123.000 3.000
CEF "C2'" "C1'" "H1'3" 109.470 3.000
CEF "C2'" "C1'" "H1'2" 109.470 3.000
CEF "C2'" "C1'" "H1'1" 109.470 3.000
CEF "H1'3" "C1'" "H1'2" 109.470 3.000
CEF "H1'3" "C1'" "H1'1" 109.470 3.000
CEF "H1'2" "C1'" "H1'1" 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
CEF var_1 O12 C11 C13 N16 89.534 20.000 1
CEF var_2 C11 C13 C14 N19 0.237 20.000 1
CEF CONST_1 C13 C14 C15 S16 180.000 0.000 0
CEF CONST_2 C13 C14 N19 C17 180.000 0.000 0
CEF CONST_3 C14 N19 C17 S16 0.000 0.000 0
CEF CONST_4 N19 C17 N18 HN81 74.447 0.000 0
CEF CONST_5 N19 C17 S16 C15 0.000 0.000 0
CEF CONST_6 C17 S16 C15 C14 0.000 0.000 0
CEF CONST_7 C11 C13 N16 O17 0.000 0.000 0
CEF var_3 C13 N16 O17 C18 179.997 20.000 1
CEF var_4 N16 O17 C18 H181 -58.764 20.000 1
CEF CONST_8 O12 C11 N10 C7 0.000 0.000 0
CEF var_5 C11 N10 C7 C6 121.375 20.000 3
CEF var_6 N10 C7 C8 O9 175.320 20.000 1
CEF var_7 N10 C7 C6 N5 59.926 20.000 3
CEF var_8 C7 C6 S1 C2 180.000 20.000 1
CEF var_9 C6 S1 C2 C3 -60.000 20.000 1
CEF var_10 C7 C6 N5 C4 -150.000 20.000 3
CEF CONST_9 C6 N5 C4 C3 0.000 0.000 0
CEF var_11 N5 C4 "C4'" O4A -149.247 20.000 1
CEF var_12 N5 C4 C3 "C3'" 180.000 20.000 1
CEF var_13 C4 C3 C2 S1 30.000 20.000 3
CEF var_14 C4 C3 "C3'" "O2'" -91.635 20.000 3
CEF var_15 C3 "C3'" "O2'" "C2'" 2.504 20.000 1
CEF var_16 "C3'" "O2'" "C2'" "C1'" -179.156 20.000 1
CEF var_17 "O2'" "C2'" "C1'" "H1'1" -149.088 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
CEF chir_01 C6 S1 N5 C7 negativ
CEF chir_02 C7 C6 C8 N10 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
CEF plan-1 C3 0.020
CEF plan-1 C2 0.020
CEF plan-1 "C3'" 0.020
CEF plan-1 C4 0.020
CEF plan-2 "C2'" 0.020
CEF plan-2 "O1'" 0.020
CEF plan-2 "O2'" 0.020
CEF plan-2 "C1'" 0.020
CEF plan-3 C4 0.020
CEF plan-3 C3 0.020
CEF plan-3 "C4'" 0.020
CEF plan-3 N5 0.020
CEF plan-3 HN2 0.020
CEF plan-4 "C4'" 0.020
CEF plan-4 C4 0.020
CEF plan-4 O4A 0.020
CEF plan-4 O4B 0.020
CEF plan-5 N5 0.020
CEF plan-5 C4 0.020
CEF plan-5 C6 0.020
CEF plan-5 HN2 0.020
CEF plan-6 C8 0.020
CEF plan-6 C7 0.020
CEF plan-6 O9 0.020
CEF plan-6 H88 0.020
CEF plan-7 N10 0.020
CEF plan-7 C7 0.020
CEF plan-7 C11 0.020
CEF plan-7 HN1 0.020
CEF plan-8 C11 0.020
CEF plan-8 N10 0.020
CEF plan-8 O12 0.020
CEF plan-8 C13 0.020
CEF plan-8 HN1 0.020
CEF plan-9 C13 0.020
CEF plan-9 C11 0.020
CEF plan-9 N16 0.020
CEF plan-9 C14 0.020
CEF plan-9 O17 0.020
CEF plan-10 C14 0.020
CEF plan-10 C13 0.020
CEF plan-10 C15 0.020
CEF plan-10 N19 0.020
CEF plan-10 S16 0.020
CEF plan-10 C17 0.020
CEF plan-10 H15 0.020
CEF plan-10 N18 0.020
CEF plan-10 HN82 0.020
CEF plan-10 HN81 0.020
CEF plan-11 N18 0.020
CEF plan-11 C17 0.020
CEF plan-11 HN81 0.020
CEF plan-11 HN82 0.020
# ------------------------------------------------------
|
