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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
CEP CEP 'CEPHALOTHIN GROUP ' non-polymer 43 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEP
#
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
CEP O12 O O 0.000 0.000 0.000 0.000
CEP C11 C C 0.000 -0.938 -0.256 -0.751
CEP C13 C CH2 0.000 -0.798 -0.370 -2.257
CEP H131 H H 0.000 -1.558 -1.074 -2.604
CEP H132 H H 0.000 0.194 -0.776 -2.463
CEP C14 C CR5 0.000 -0.964 0.944 -2.974
CEP S19 S S2 0.000 -2.183 1.085 -4.148
CEP C17 C CR15 0.000 -1.747 2.713 -4.449
CEP H17 H H 0.000 -2.242 3.348 -5.174
CEP C16 C CR15 0.000 -0.693 3.120 -3.661
CEP H16 H H 0.000 -0.261 4.113 -3.693
CEP C15 C CR15 0.000 -0.237 2.082 -2.798
CEP H15 H H 0.000 0.580 2.184 -2.095
CEP N10 N NH1 0.000 -2.249 -0.480 -0.335
CEP HN1 H H 0.000 -2.949 -0.684 -1.034
CEP C7 C CH1 0.000 -2.647 -0.435 1.043
CEP H7 H H 0.000 -1.773 -0.176 1.657
CEP C8 C C1 0.000 -3.117 -1.817 1.422
CEP H88 H H 0.000 -3.164 -2.569 0.652
CEP O9 O O 0.000 -3.449 -2.132 2.563
CEP C6 C CH1 0.000 -3.732 0.610 1.269
CEP H6 H H 0.000 -4.019 0.605 2.330
CEP S1 S S2 0.000 -3.082 2.255 0.839
CEP N5 N NH1 0.000 -4.894 0.292 0.464
CEP HN2 H H 0.000 -4.998 -0.665 0.157
CEP C4 C C 0.000 -5.871 1.189 0.084
CEP "C4'" C C 0.000 -7.011 0.581 -0.627
CEP O4B O OC -0.500 -7.179 -0.587 -0.212
CEP O4A O OC -0.500 -7.686 1.167 -1.502
CEP C3 C C 0.000 -5.825 2.523 0.306
CEP C2 C CH2 0.000 -4.636 3.185 0.978
CEP H22 H H 0.000 -4.895 3.308 2.032
CEP H21 H H 0.000 -4.516 4.167 0.517
CEP "C3'" C CH2 0.000 -6.914 3.509 -0.038
CEP "H3'1" H H 0.000 -6.888 4.332 0.679
CEP "H3'2" H H 0.000 -7.881 3.006 0.022
CEP "C2'" C C 0.000 -6.712 4.048 -1.430
CEP "O1'" O O -0.500 -5.796 3.737 -2.222
CEP "O2'" O O2 -0.500 -7.617 4.882 -1.652
CEP "C1'" C CH3 0.000 -7.655 5.594 -2.955
CEP "H1'3" H H 0.000 -8.654 5.868 -3.196
CEP "H1'2" H H 0.000 -7.061 6.476 -2.909
CEP "H1'1" H H 0.000 -7.277 4.967 -3.727
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
CEP O12 n/a C11 START
CEP C11 O12 N10 .
CEP C13 C11 C14 .
CEP H131 C13 . .
CEP H132 C13 . .
CEP C14 C13 S19 .
CEP S19 C14 C17 .
CEP C17 S19 C16 .
CEP H17 C17 . .
CEP C16 C17 C15 .
CEP H16 C16 . .
CEP C15 C16 H15 .
CEP H15 C15 . .
CEP N10 C11 C7 .
CEP HN1 N10 . .
CEP C7 N10 C6 .
CEP H7 C7 . .
CEP C8 C7 O9 .
CEP H88 C8 . .
CEP O9 C8 . .
CEP C6 C7 N5 .
CEP H6 C6 . .
CEP S1 C6 . .
CEP N5 C6 C4 .
CEP HN2 N5 . .
CEP C4 N5 C3 .
CEP "C4'" C4 O4A .
CEP O4B "C4'" . .
CEP O4A "C4'" . .
CEP C3 C4 "C3'" .
CEP C2 C3 H21 .
CEP H22 C2 . .
CEP H21 C2 . .
CEP "C3'" C3 "C2'" .
CEP "H3'1" "C3'" . .
CEP "H3'2" "C3'" . .
CEP "C2'" "C3'" "O2'" .
CEP "O1'" "C2'" . .
CEP "O2'" "C2'" "C1'" .
CEP "C1'" "O2'" "H1'1" .
CEP "H1'3" "C1'" . .
CEP "H1'2" "C1'" . .
CEP "H1'1" "C1'" . END
CEP S1 C2 . ADD
CEP 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
CEP S1 C2 single 1.762 0.020
CEP S1 C6 single 1.765 0.020
CEP C2 C3 single 1.510 0.020
CEP H21 C2 single 1.092 0.020
CEP H22 C2 single 1.092 0.020
CEP "C3'" C3 single 1.510 0.020
CEP C3 C4 double 1.330 0.020
CEP "C2'" "C3'" single 1.510 0.020
CEP "H3'1" "C3'" single 1.092 0.020
CEP "H3'2" "C3'" single 1.092 0.020
CEP "O1'" "C2'" deloc 1.220 0.020
CEP "O2'" "C2'" deloc 1.454 0.020
CEP "C1'" "O2'" single 1.426 0.020
CEP "H1'1" "C1'" single 1.059 0.020
CEP "H1'2" "C1'" single 1.059 0.020
CEP "H1'3" "C1'" single 1.059 0.020
CEP "C4'" C4 single 1.460 0.020
CEP C4 N5 single 1.330 0.020
CEP O4A "C4'" deloc 1.250 0.020
CEP O4B "C4'" deloc 1.250 0.020
CEP N5 C6 single 1.450 0.020
CEP C6 C7 single 1.524 0.020
CEP H6 C6 single 1.099 0.020
CEP C8 C7 single 1.510 0.020
CEP C7 N10 single 1.450 0.020
CEP H7 C7 single 1.099 0.020
CEP O9 C8 double 1.220 0.020
CEP H88 C8 single 1.077 0.020
CEP N10 C11 single 1.330 0.020
CEP HN1 N10 single 1.010 0.020
CEP C11 O12 double 1.220 0.020
CEP C13 C11 single 1.510 0.020
CEP C14 C13 single 1.510 0.020
CEP H131 C13 single 1.092 0.020
CEP H132 C13 single 1.092 0.020
CEP C14 C15 double 1.387 0.020
CEP S19 C14 single 1.745 0.020
CEP C15 C16 single 1.380 0.020
CEP H15 C15 single 1.083 0.020
CEP C16 C17 double 1.380 0.020
CEP H16 C16 single 1.083 0.020
CEP C17 S19 single 1.745 0.020
CEP H17 C17 single 1.083 0.020
CEP 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
CEP O12 C11 C13 120.500 3.000
CEP O12 C11 N10 123.000 3.000
CEP C13 C11 N10 116.500 3.000
CEP C11 C13 H131 109.470 3.000
CEP C11 C13 H132 109.470 3.000
CEP C11 C13 C14 109.500 3.000
CEP H131 C13 H132 107.900 3.000
CEP H131 C13 C14 109.470 3.000
CEP H132 C13 C14 109.470 3.000
CEP C13 C14 S19 108.000 3.000
CEP C13 C14 C15 126.000 3.000
CEP S19 C14 C15 108.000 3.000
CEP C14 S19 C17 91.021 3.000
CEP S19 C17 H17 108.000 3.000
CEP S19 C17 C16 108.000 3.000
CEP H17 C17 C16 126.000 3.000
CEP C17 C16 H16 126.000 3.000
CEP C17 C16 C15 108.000 3.000
CEP H16 C16 C15 126.000 3.000
CEP C16 C15 H15 126.000 3.000
CEP C16 C15 C14 108.000 3.000
CEP H15 C15 C14 126.000 3.000
CEP C11 N10 HN1 120.000 3.000
CEP C11 N10 C7 121.500 3.000
CEP HN1 N10 C7 118.500 3.000
CEP N10 C7 H7 108.550 3.000
CEP N10 C7 C8 111.600 3.000
CEP N10 C7 C6 110.000 3.000
CEP H7 C7 C8 108.810 3.000
CEP H7 C7 C6 108.340 3.000
CEP C8 C7 C6 109.470 3.000
CEP C7 C8 H88 120.000 3.000
CEP C7 C8 O9 120.500 3.000
CEP H88 C8 O9 123.000 3.000
CEP C7 C6 H6 108.340 3.000
CEP C7 C6 S1 109.500 3.000
CEP C7 C6 N5 110.000 3.000
CEP H6 C6 S1 109.500 3.000
CEP H6 C6 N5 108.550 3.000
CEP S1 C6 N5 109.500 3.000
CEP C6 S1 C2 97.987 3.000
CEP C6 N5 HN2 118.500 3.000
CEP C6 N5 C4 121.500 3.000
CEP HN2 N5 C4 120.000 3.000
CEP N5 C4 "C4'" 120.000 3.000
CEP N5 C4 C3 120.000 3.000
CEP "C4'" C4 C3 120.000 3.000
CEP C4 "C4'" O4B 120.000 3.000
CEP C4 "C4'" O4A 120.000 3.000
CEP O4B "C4'" O4A 123.000 3.000
CEP C4 C3 C2 120.000 3.000
CEP C4 C3 "C3'" 120.000 3.000
CEP C2 C3 "C3'" 120.000 3.000
CEP C3 C2 H22 109.470 3.000
CEP C3 C2 H21 109.470 3.000
CEP C3 C2 S1 109.500 3.000
CEP H22 C2 H21 107.900 3.000
CEP H22 C2 S1 109.500 3.000
CEP H21 C2 S1 109.500 3.000
CEP C3 "C3'" "H3'1" 109.470 3.000
CEP C3 "C3'" "H3'2" 109.470 3.000
CEP C3 "C3'" "C2'" 109.470 3.000
CEP "H3'1" "C3'" "H3'2" 107.900 3.000
CEP "H3'1" "C3'" "C2'" 109.470 3.000
CEP "H3'2" "C3'" "C2'" 109.470 3.000
CEP "C3'" "C2'" "O1'" 120.500 3.000
CEP "C3'" "C2'" "O2'" 120.000 3.000
CEP "O1'" "C2'" "O2'" 119.000 3.000
CEP "C2'" "O2'" "C1'" 120.000 3.000
CEP "O2'" "C1'" "H1'3" 109.470 3.000
CEP "O2'" "C1'" "H1'2" 109.470 3.000
CEP "O2'" "C1'" "H1'1" 109.470 3.000
CEP "H1'3" "C1'" "H1'2" 109.470 3.000
CEP "H1'3" "C1'" "H1'1" 109.470 3.000
CEP "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
CEP var_1 O12 C11 C13 C14 -88.047 20.000 3
CEP var_2 C11 C13 C14 S19 -121.739 20.000 2
CEP CONST_1 C13 C14 C15 C16 180.000 0.000 0
CEP CONST_2 C13 C14 S19 C17 180.000 0.000 0
CEP CONST_3 C14 S19 C17 C16 0.000 0.000 0
CEP CONST_4 S19 C17 C16 C15 0.000 0.000 0
CEP CONST_5 C17 C16 C15 C14 0.000 0.000 0
CEP CONST_6 O12 C11 N10 C7 0.000 0.000 0
CEP var_3 C11 N10 C7 C6 121.373 20.000 3
CEP var_4 N10 C7 C8 O9 175.362 20.000 1
CEP var_5 N10 C7 C6 N5 59.898 20.000 3
CEP var_6 C7 C6 S1 C2 180.000 20.000 1
CEP var_7 C6 S1 C2 C3 -60.000 20.000 1
CEP var_8 C7 C6 N5 C4 -150.000 20.000 3
CEP CONST_7 C6 N5 C4 C3 0.000 0.000 0
CEP var_9 N5 C4 "C4'" O4A -149.267 20.000 1
CEP var_10 N5 C4 C3 "C3'" 180.000 20.000 1
CEP var_11 C4 C3 C2 S1 30.000 20.000 3
CEP var_12 C4 C3 "C3'" "C2'" -90.266 20.000 3
CEP var_13 C3 "C3'" "C2'" "O2'" -178.347 20.000 3
CEP var_14 "C3'" "C2'" "O2'" "C1'" 179.145 20.000 1
CEP var_15 "C2'" "O2'" "C1'" "H1'1" 32.086 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
CEP chir_01 C6 S1 N5 C7 negativ
CEP 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
CEP plan-1 C3 0.020
CEP plan-1 C2 0.020
CEP plan-1 "C3'" 0.020
CEP plan-1 C4 0.020
CEP plan-2 "C2'" 0.020
CEP plan-2 "C3'" 0.020
CEP plan-2 "O1'" 0.020
CEP plan-2 "O2'" 0.020
CEP plan-3 C4 0.020
CEP plan-3 C3 0.020
CEP plan-3 "C4'" 0.020
CEP plan-3 N5 0.020
CEP plan-3 HN2 0.020
CEP plan-4 "C4'" 0.020
CEP plan-4 C4 0.020
CEP plan-4 O4A 0.020
CEP plan-4 O4B 0.020
CEP plan-5 N5 0.020
CEP plan-5 C4 0.020
CEP plan-5 C6 0.020
CEP plan-5 HN2 0.020
CEP plan-6 C8 0.020
CEP plan-6 C7 0.020
CEP plan-6 O9 0.020
CEP plan-6 H88 0.020
CEP plan-7 N10 0.020
CEP plan-7 C7 0.020
CEP plan-7 C11 0.020
CEP plan-7 HN1 0.020
CEP plan-8 C11 0.020
CEP plan-8 N10 0.020
CEP plan-8 O12 0.020
CEP plan-8 C13 0.020
CEP plan-8 HN1 0.020
CEP plan-9 C14 0.020
CEP plan-9 C13 0.020
CEP plan-9 C15 0.020
CEP plan-9 S19 0.020
CEP plan-9 C16 0.020
CEP plan-9 C17 0.020
CEP plan-9 H15 0.020
CEP plan-9 H16 0.020
CEP plan-9 H17 0.020
# ------------------------------------------------------
|
