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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
CFX CFX 'CEFOXITIN ' non-polymer 44 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFX
#
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
CFX O32 O O 0.000 0.000 0.000 0.000
CFX C31 C C 0.000 0.110 -0.388 -1.159
CFX N33 N NH2 0.000 1.127 -1.188 -1.614
CFX H332 H H 0.000 1.861 -1.505 -0.984
CFX H331 H H 0.000 1.165 -1.479 -2.588
CFX O30 O O2 0.000 -0.767 -0.079 -2.169
CFX C15 C CH2 0.000 -1.862 0.743 -1.823
CFX H151 H H 0.000 -1.495 1.699 -1.444
CFX H152 H H 0.000 -2.458 0.251 -1.051
CFX C10 C C 0.000 -2.716 0.979 -3.045
CFX C11 C C 0.000 -4.022 0.635 -3.151
CFX C12 C C 0.000 -4.774 0.116 -1.998
CFX O14 O OC -0.500 -4.673 -1.130 -1.962
CFX O13 O OC -0.500 -5.409 0.832 -1.192
CFX N1 N N 0.000 -4.710 0.808 -4.309
CFX C9 C CH2 0.000 -1.938 1.674 -4.161
CFX HC91 H H 0.000 -1.323 0.910 -4.642
CFX HC92 H H 0.000 -1.291 2.413 -3.684
CFX S8 S S2 0.000 -2.983 2.495 -5.413
CFX C2 C CH1 0.000 -4.081 1.070 -5.590
CFX HC2 H H 0.000 -3.603 0.190 -6.043
CFX C3 C CT 0.000 -5.501 1.359 -6.121
CFX C4 C C 0.000 -5.989 0.826 -4.742
CFX O5 O O 0.000 -7.057 0.597 -4.225
CFX O16 O O2 0.000 -5.997 0.561 -7.213
CFX C17 C CH3 0.000 -5.541 1.067 -8.452
CFX H173 H H 0.000 -4.961 1.936 -8.283
CFX H172 H H 0.000 -4.951 0.334 -8.934
CFX H171 H H 0.000 -6.373 1.309 -9.059
CFX N18 N NH1 0.000 -5.756 2.798 -6.279
CFX H18 H H 0.000 -4.976 3.422 -6.431
CFX C19 C C 0.000 -7.027 3.316 -6.225
CFX O21 O O 0.000 -8.059 2.675 -6.045
CFX C20 C CH2 0.000 -6.999 4.821 -6.413
CFX H201 H H 0.000 -7.609 5.053 -7.288
CFX H202 H H 0.000 -5.963 5.107 -6.606
CFX C23 C CR5 0.000 -7.518 5.581 -5.222
CFX C27 C CR15 0.000 -8.555 6.462 -5.185
CFX H27 H H 0.000 -9.158 6.733 -6.043
CFX C26 C CR15 0.000 -8.745 6.981 -3.871
CFX H26 H H 0.000 -9.513 7.698 -3.609
CFX C25 C CR15 0.000 -7.836 6.463 -2.975
CFX H25 H H 0.000 -7.806 6.724 -1.924
CFX S24 S S2 0.000 -6.760 5.357 -3.717
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
CFX O32 n/a C31 START
CFX C31 O32 O30 .
CFX N33 C31 H331 .
CFX H332 N33 . .
CFX H331 N33 . .
CFX O30 C31 C15 .
CFX C15 O30 C10 .
CFX H151 C15 . .
CFX H152 C15 . .
CFX C10 C15 C9 .
CFX C11 C10 N1 .
CFX C12 C11 O13 .
CFX O14 C12 . .
CFX O13 C12 . .
CFX N1 C11 . .
CFX C9 C10 S8 .
CFX HC91 C9 . .
CFX HC92 C9 . .
CFX S8 C9 C2 .
CFX C2 S8 C3 .
CFX HC2 C2 . .
CFX C3 C2 N18 .
CFX C4 C3 O5 .
CFX O5 C4 . .
CFX O16 C3 C17 .
CFX C17 O16 H171 .
CFX H173 C17 . .
CFX H172 C17 . .
CFX H171 C17 . .
CFX N18 C3 C19 .
CFX H18 N18 . .
CFX C19 N18 C20 .
CFX O21 C19 . .
CFX C20 C19 C23 .
CFX H201 C20 . .
CFX H202 C20 . .
CFX C23 C20 C27 .
CFX C27 C23 C26 .
CFX H27 C27 . .
CFX C26 C27 C25 .
CFX H26 C26 . .
CFX C25 C26 S24 .
CFX H25 C25 . .
CFX S24 C25 . END
CFX C4 N1 . ADD
CFX N1 C2 . ADD
CFX C23 S24 . 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
CFX O5 C4 double 1.220 0.020
CFX C4 N1 single 1.330 0.020
CFX C4 C3 single 1.507 0.020
CFX N1 C2 single 1.455 0.020
CFX N1 C11 single 1.330 0.020
CFX C2 S8 single 1.765 0.020
CFX C3 C2 single 1.524 0.020
CFX HC2 C2 single 1.099 0.020
CFX S8 C9 single 1.762 0.020
CFX C9 C10 single 1.510 0.020
CFX HC91 C9 single 1.092 0.020
CFX HC92 C9 single 1.092 0.020
CFX C11 C10 double 1.330 0.020
CFX C10 C15 single 1.510 0.020
CFX C12 C11 single 1.460 0.020
CFX C15 O30 single 1.426 0.020
CFX H151 C15 single 1.092 0.020
CFX H152 C15 single 1.092 0.020
CFX O13 C12 deloc 1.250 0.020
CFX O14 C12 deloc 1.250 0.020
CFX O16 C3 single 1.426 0.020
CFX N18 C3 single 1.450 0.020
CFX C17 O16 single 1.426 0.020
CFX H171 C17 single 1.059 0.020
CFX H172 C17 single 1.059 0.020
CFX H173 C17 single 1.059 0.020
CFX C19 N18 single 1.330 0.020
CFX H18 N18 single 1.010 0.020
CFX O21 C19 double 1.220 0.020
CFX C20 C19 single 1.510 0.020
CFX C23 C20 single 1.510 0.020
CFX H201 C20 single 1.092 0.020
CFX H202 C20 single 1.092 0.020
CFX C23 S24 single 1.745 0.020
CFX C27 C23 double 1.387 0.020
CFX S24 C25 single 1.745 0.020
CFX C25 C26 double 1.380 0.020
CFX H25 C25 single 1.083 0.020
CFX C26 C27 single 1.380 0.020
CFX H26 C26 single 1.083 0.020
CFX H27 C27 single 1.083 0.020
CFX O30 C31 single 1.454 0.020
CFX C31 O32 double 1.220 0.020
CFX N33 C31 single 1.332 0.020
CFX H331 N33 single 1.010 0.020
CFX H332 N33 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
CFX O32 C31 N33 123.000 3.000
CFX O32 C31 O30 119.000 3.000
CFX N33 C31 O30 120.000 3.000
CFX C31 N33 H332 120.000 3.000
CFX C31 N33 H331 120.000 3.000
CFX H332 N33 H331 120.000 3.000
CFX C31 O30 C15 120.000 3.000
CFX O30 C15 H151 109.470 3.000
CFX O30 C15 H152 109.470 3.000
CFX O30 C15 C10 109.470 3.000
CFX H151 C15 H152 107.900 3.000
CFX H151 C15 C10 109.470 3.000
CFX H152 C15 C10 109.470 3.000
CFX C15 C10 C11 120.000 3.000
CFX C15 C10 C9 120.000 3.000
CFX C11 C10 C9 120.000 3.000
CFX C10 C11 C12 120.000 3.000
CFX C10 C11 N1 116.500 3.000
CFX C12 C11 N1 116.500 3.000
CFX C11 C12 O14 120.000 3.000
CFX C11 C12 O13 120.000 3.000
CFX O14 C12 O13 123.000 3.000
CFX C11 N1 C4 120.000 3.000
CFX C11 N1 C2 121.000 3.000
CFX C4 N1 C2 121.000 3.000
CFX C10 C9 HC91 109.470 3.000
CFX C10 C9 HC92 109.470 3.000
CFX C10 C9 S8 109.500 3.000
CFX HC91 C9 HC92 107.900 3.000
CFX HC91 C9 S8 109.500 3.000
CFX HC92 C9 S8 109.500 3.000
CFX C9 S8 C2 93.446 3.000
CFX S8 C2 HC2 109.500 3.000
CFX S8 C2 C3 109.500 3.000
CFX S8 C2 N1 109.500 3.000
CFX HC2 C2 C3 108.340 3.000
CFX HC2 C2 N1 109.470 3.000
CFX C3 C2 N1 109.500 3.000
CFX C2 C3 C4 109.470 3.000
CFX C2 C3 O16 109.470 3.000
CFX C2 C3 N18 110.000 3.000
CFX C4 C3 O16 109.470 3.000
CFX C4 C3 N18 111.600 3.000
CFX O16 C3 N18 109.500 3.000
CFX C3 C4 O5 120.500 3.000
CFX C3 C4 N1 116.500 3.000
CFX O5 C4 N1 123.000 3.000
CFX C3 O16 C17 120.000 3.000
CFX O16 C17 H173 109.470 3.000
CFX O16 C17 H172 109.470 3.000
CFX O16 C17 H171 109.470 3.000
CFX H173 C17 H172 109.470 3.000
CFX H173 C17 H171 109.470 3.000
CFX H172 C17 H171 109.470 3.000
CFX C3 N18 H18 118.500 3.000
CFX C3 N18 C19 121.500 3.000
CFX H18 N18 C19 120.000 3.000
CFX N18 C19 O21 123.000 3.000
CFX N18 C19 C20 116.500 3.000
CFX O21 C19 C20 120.500 3.000
CFX C19 C20 H201 109.470 3.000
CFX C19 C20 H202 109.470 3.000
CFX C19 C20 C23 109.500 3.000
CFX H201 C20 H202 107.900 3.000
CFX H201 C20 C23 109.470 3.000
CFX H202 C20 C23 109.470 3.000
CFX C20 C23 C27 126.000 3.000
CFX C20 C23 S24 108.000 3.000
CFX C27 C23 S24 108.000 3.000
CFX C23 C27 H27 126.000 3.000
CFX C23 C27 C26 108.000 3.000
CFX H27 C27 C26 126.000 3.000
CFX C27 C26 H26 126.000 3.000
CFX C27 C26 C25 108.000 3.000
CFX H26 C26 C25 126.000 3.000
CFX C26 C25 H25 126.000 3.000
CFX C26 C25 S24 108.000 3.000
CFX H25 C25 S24 108.000 3.000
CFX C25 S24 C23 91.046 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
CFX CONST_1 O32 C31 N33 H331 180.000 0.000 0
CFX var_1 O32 C31 O30 C15 -0.032 20.000 1
CFX var_2 C31 O30 C15 C10 -179.974 20.000 1
CFX var_3 O30 C15 C10 C9 -60.342 20.000 3
CFX var_4 C15 C10 C11 N1 180.000 20.000 1
CFX var_5 C10 C11 C12 O13 90.078 20.000 1
CFX CONST_2 C10 C11 N1 C4 180.000 0.000 0
CFX var_6 C11 N1 C2 S8 -60.000 20.000 3
CFX var_7 C15 C10 C9 S8 -150.000 20.000 3
CFX var_8 C10 C9 S8 C2 -60.000 20.000 1
CFX var_9 C9 S8 C2 C3 150.000 20.000 1
CFX var_10 S8 C2 C3 N18 -5.286 20.000 1
CFX var_11 C2 C3 C4 O5 -175.242 20.000 1
CFX CONST_3 C3 C4 N1 C11 180.000 0.000 0
CFX var_12 C2 C3 O16 C17 -83.257 20.000 1
CFX var_13 C3 O16 C17 H171 -121.587 20.000 1
CFX var_14 C2 C3 N18 C19 -154.251 20.000 1
CFX CONST_4 C3 N18 C19 C20 180.000 0.000 0
CFX var_15 N18 C19 C20 C23 -117.805 20.000 3
CFX var_16 C19 C20 C23 C27 -121.711 20.000 2
CFX CONST_5 C20 C23 S24 C25 180.000 0.000 0
CFX CONST_6 C20 C23 C27 C26 180.000 0.000 0
CFX CONST_7 C23 C27 C26 C25 0.000 0.000 0
CFX CONST_8 C27 C26 C25 S24 0.000 0.000 0
CFX CONST_9 C26 C25 S24 C23 0.000 0.000 0
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
CFX chir_01 C2 N1 S8 C3 positiv
CFX chir_02 C3 C4 C2 O16 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
CFX plan-1 C4 0.020
CFX plan-1 O5 0.020
CFX plan-1 N1 0.020
CFX plan-1 C3 0.020
CFX plan-2 N1 0.020
CFX plan-2 C4 0.020
CFX plan-2 C2 0.020
CFX plan-2 C11 0.020
CFX plan-3 C10 0.020
CFX plan-3 C9 0.020
CFX plan-3 C11 0.020
CFX plan-3 C15 0.020
CFX plan-4 C11 0.020
CFX plan-4 N1 0.020
CFX plan-4 C10 0.020
CFX plan-4 C12 0.020
CFX plan-5 C12 0.020
CFX plan-5 C11 0.020
CFX plan-5 O13 0.020
CFX plan-5 O14 0.020
CFX plan-6 N18 0.020
CFX plan-6 C3 0.020
CFX plan-6 C19 0.020
CFX plan-6 H18 0.020
CFX plan-7 C19 0.020
CFX plan-7 N18 0.020
CFX plan-7 O21 0.020
CFX plan-7 C20 0.020
CFX plan-7 H18 0.020
CFX plan-8 C23 0.020
CFX plan-8 C20 0.020
CFX plan-8 S24 0.020
CFX plan-8 C27 0.020
CFX plan-8 C25 0.020
CFX plan-8 C26 0.020
CFX plan-8 H25 0.020
CFX plan-8 H26 0.020
CFX plan-8 H27 0.020
CFX plan-9 C31 0.020
CFX plan-9 O30 0.020
CFX plan-9 O32 0.020
CFX plan-9 N33 0.020
CFX plan-9 H332 0.020
CFX plan-9 H331 0.020
CFX plan-10 N33 0.020
CFX plan-10 C31 0.020
CFX plan-10 H331 0.020
CFX plan-10 H332 0.020
# ------------------------------------------------------
|
