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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
SAG SAG '(S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYL' non-polymer 39 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAG
#
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
SAG O20 O O 0.000 0.000 0.000 0.000
SAG C19 C C 0.000 0.438 1.130 -0.053
SAG N21 N NH2 0.000 1.767 1.333 -0.147
SAG H212 H H 0.000 2.404 0.546 -0.174
SAG H211 H H 0.000 2.138 2.275 -0.192
SAG C17 C CH1 0.000 -0.503 2.306 -0.014
SAG H17 H H 0.000 -0.390 2.897 -0.933
SAG C18 C CH3 0.000 -0.176 3.180 1.199
SAG H183 H H 0.000 0.821 3.529 1.125
SAG H182 H H 0.000 -0.837 4.007 1.228
SAG H181 H H 0.000 -0.286 2.611 2.086
SAG N16 N N 0.000 -1.883 1.824 0.090
SAG C15 C C1 0.000 -2.743 2.120 -0.831
SAG H15 H H 0.000 -2.444 2.720 -1.674
SAG C12 C CR6 0.000 -4.131 1.635 -0.727
SAG C11 C CR16 0.000 -5.061 1.953 -1.720
SAG H11 H H 0.000 -4.764 2.558 -2.568
SAG C10 C CR16 0.000 -6.357 1.497 -1.619
SAG H10 H H 0.000 -7.079 1.744 -2.388
SAG C13 C CR16 0.000 -4.522 0.859 0.368
SAG H13 H H 0.000 -3.806 0.614 1.142
SAG C14 C CR16 0.000 -5.820 0.407 0.461
SAG H14 H H 0.000 -6.123 -0.195 1.309
SAG C9 C CR6 0.000 -6.740 0.722 -0.531
SAG O8 O O2 0.000 -8.018 0.276 -0.436
SAG C7 C CH2 0.000 -8.345 -0.517 0.708
SAG H7C1 H H 0.000 -8.168 0.065 1.615
SAG H7C2 H H 0.000 -7.718 -1.411 0.722
SAG C1 C CR6 0.000 -9.796 -0.919 0.643
SAG C2 C CR16 0.000 -10.160 -2.094 0.013
SAG H2 H H 0.000 -9.402 -2.726 -0.434
SAG C6 C CR16 0.000 -10.762 -0.111 1.214
SAG H6 H H 0.000 -10.475 0.808 1.710
SAG C5 C CR16 0.000 -12.094 -0.477 1.151
SAG H5 H H 0.000 -12.851 0.157 1.596
SAG C4 C CR16 0.000 -12.460 -1.652 0.521
SAG H4 H H 0.000 -13.504 -1.937 0.471
SAG C3 C CR6 0.000 -11.492 -2.463 -0.047
SAG F3 F F 0.000 -11.850 -3.611 -0.662
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
SAG O20 n/a C19 START
SAG C19 O20 C17 .
SAG N21 C19 H211 .
SAG H212 N21 . .
SAG H211 N21 . .
SAG C17 C19 N16 .
SAG H17 C17 . .
SAG C18 C17 H181 .
SAG H183 C18 . .
SAG H182 C18 . .
SAG H181 C18 . .
SAG N16 C17 C15 .
SAG C15 N16 C12 .
SAG H15 C15 . .
SAG C12 C15 C13 .
SAG C11 C12 C10 .
SAG H11 C11 . .
SAG C10 C11 H10 .
SAG H10 C10 . .
SAG C13 C12 C14 .
SAG H13 C13 . .
SAG C14 C13 C9 .
SAG H14 C14 . .
SAG C9 C14 O8 .
SAG O8 C9 C7 .
SAG C7 O8 C1 .
SAG H7C1 C7 . .
SAG H7C2 C7 . .
SAG C1 C7 C6 .
SAG C2 C1 H2 .
SAG H2 C2 . .
SAG C6 C1 C5 .
SAG H6 C6 . .
SAG C5 C6 C4 .
SAG H5 C5 . .
SAG C4 C5 C3 .
SAG H4 C4 . .
SAG C3 C4 F3 .
SAG F3 C3 . END
SAG C3 C2 . ADD
SAG C9 C10 . 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
SAG F3 C3 single 1.345 0.020
SAG C3 C2 single 1.390 0.020
SAG C3 C4 double 1.390 0.020
SAG C2 C1 double 1.390 0.020
SAG H2 C2 single 1.083 0.020
SAG C4 C5 single 1.390 0.020
SAG H4 C4 single 1.083 0.020
SAG C5 C6 double 1.390 0.020
SAG H5 C5 single 1.083 0.020
SAG C6 C1 single 1.390 0.020
SAG H6 C6 single 1.083 0.020
SAG C1 C7 single 1.511 0.020
SAG C7 O8 single 1.426 0.020
SAG H7C1 C7 single 1.092 0.020
SAG H7C2 C7 single 1.092 0.020
SAG O8 C9 single 1.370 0.020
SAG C9 C10 single 1.390 0.020
SAG C9 C14 double 1.390 0.020
SAG C10 C11 double 1.390 0.020
SAG H10 C10 single 1.083 0.020
SAG C11 C12 single 1.390 0.020
SAG H11 C11 single 1.083 0.020
SAG C14 C13 single 1.390 0.020
SAG H14 C14 single 1.083 0.020
SAG C13 C12 double 1.390 0.020
SAG H13 C13 single 1.083 0.020
SAG C12 C15 single 1.480 0.020
SAG C15 N16 double 1.260 0.020
SAG H15 C15 single 1.077 0.020
SAG N16 C17 single 1.455 0.020
SAG C18 C17 single 1.524 0.020
SAG C17 C19 single 1.500 0.020
SAG H17 C17 single 1.099 0.020
SAG H181 C18 single 1.059 0.020
SAG H182 C18 single 1.059 0.020
SAG H183 C18 single 1.059 0.020
SAG C19 O20 double 1.220 0.020
SAG N21 C19 single 1.332 0.020
SAG H211 N21 single 1.010 0.020
SAG H212 N21 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
SAG O20 C19 N21 123.000 3.000
SAG O20 C19 C17 120.500 3.000
SAG N21 C19 C17 120.000 3.000
SAG C19 N21 H212 120.000 3.000
SAG C19 N21 H211 120.000 3.000
SAG H212 N21 H211 120.000 3.000
SAG C19 C17 H17 108.810 3.000
SAG C19 C17 C18 109.470 3.000
SAG C19 C17 N16 111.600 3.000
SAG H17 C17 C18 108.340 3.000
SAG H17 C17 N16 109.470 3.000
SAG C18 C17 N16 109.500 3.000
SAG C17 C18 H183 109.470 3.000
SAG C17 C18 H182 109.470 3.000
SAG C17 C18 H181 109.470 3.000
SAG H183 C18 H182 109.470 3.000
SAG H183 C18 H181 109.470 3.000
SAG H182 C18 H181 109.470 3.000
SAG C17 N16 C15 120.000 3.000
SAG N16 C15 H15 120.000 3.000
SAG N16 C15 C12 120.000 3.000
SAG H15 C15 C12 120.000 3.000
SAG C15 C12 C11 120.000 3.000
SAG C15 C12 C13 120.000 3.000
SAG C11 C12 C13 120.000 3.000
SAG C12 C11 H11 120.000 3.000
SAG C12 C11 C10 120.000 3.000
SAG H11 C11 C10 120.000 3.000
SAG C11 C10 H10 120.000 3.000
SAG C11 C10 C9 120.000 3.000
SAG H10 C10 C9 120.000 3.000
SAG C12 C13 H13 120.000 3.000
SAG C12 C13 C14 120.000 3.000
SAG H13 C13 C14 120.000 3.000
SAG C13 C14 H14 120.000 3.000
SAG C13 C14 C9 120.000 3.000
SAG H14 C14 C9 120.000 3.000
SAG C14 C9 O8 120.000 3.000
SAG C14 C9 C10 120.000 3.000
SAG O8 C9 C10 120.000 3.000
SAG C9 O8 C7 120.000 3.000
SAG O8 C7 H7C1 109.470 3.000
SAG O8 C7 H7C2 109.470 3.000
SAG O8 C7 C1 109.470 3.000
SAG H7C1 C7 H7C2 107.900 3.000
SAG H7C1 C7 C1 109.470 3.000
SAG H7C2 C7 C1 109.470 3.000
SAG C7 C1 C2 120.000 3.000
SAG C7 C1 C6 120.000 3.000
SAG C2 C1 C6 120.000 3.000
SAG C1 C2 H2 120.000 3.000
SAG C1 C2 C3 120.000 3.000
SAG H2 C2 C3 120.000 3.000
SAG C1 C6 H6 120.000 3.000
SAG C1 C6 C5 120.000 3.000
SAG H6 C6 C5 120.000 3.000
SAG C6 C5 H5 120.000 3.000
SAG C6 C5 C4 120.000 3.000
SAG H5 C5 C4 120.000 3.000
SAG C5 C4 H4 120.000 3.000
SAG C5 C4 C3 120.000 3.000
SAG H4 C4 C3 120.000 3.000
SAG C4 C3 F3 120.000 3.000
SAG C4 C3 C2 120.000 3.000
SAG F3 C3 C2 120.000 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
SAG CONST_1 O20 C19 N21 H211 180.000 0.000 0
SAG var_1 O20 C19 C17 N16 0.025 20.000 3
SAG var_2 C19 C17 C18 H181 -60.017 20.000 3
SAG var_3 C19 C17 N16 C15 -119.990 20.000 3
SAG CONST_2 C17 N16 C15 C12 -179.998 0.000 0
SAG var_4 N16 C15 C12 C13 0.203 20.000 1
SAG CONST_3 C15 C12 C11 C10 180.000 0.000 0
SAG CONST_4 C12 C11 C10 C9 0.000 0.000 0
SAG CONST_5 C15 C12 C13 C14 180.000 0.000 0
SAG CONST_6 C12 C13 C14 C9 0.000 0.000 0
SAG CONST_7 C13 C14 C9 O8 180.000 0.000 0
SAG CONST_8 C14 C9 C10 C11 0.000 0.000 0
SAG var_5 C14 C9 O8 C7 -0.273 20.000 1
SAG var_6 C9 O8 C7 C1 -179.954 20.000 1
SAG var_7 O8 C7 C1 C6 -89.972 20.000 2
SAG CONST_9 C7 C1 C2 C3 180.000 0.000 0
SAG CONST_10 C7 C1 C6 C5 180.000 0.000 0
SAG CONST_11 C1 C6 C5 C4 0.000 0.000 0
SAG CONST_12 C6 C5 C4 C3 0.000 0.000 0
SAG CONST_13 C5 C4 C3 F3 180.000 0.000 0
SAG CONST_14 C4 C3 C2 C1 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
SAG chir_01 C17 N16 C18 C19 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
SAG plan-1 C3 0.020
SAG plan-1 F3 0.020
SAG plan-1 C2 0.020
SAG plan-1 C4 0.020
SAG plan-1 C5 0.020
SAG plan-1 C6 0.020
SAG plan-1 C1 0.020
SAG plan-1 H2 0.020
SAG plan-1 H4 0.020
SAG plan-1 H5 0.020
SAG plan-1 H6 0.020
SAG plan-1 C7 0.020
SAG plan-2 C9 0.020
SAG plan-2 O8 0.020
SAG plan-2 C10 0.020
SAG plan-2 C14 0.020
SAG plan-2 C11 0.020
SAG plan-2 C13 0.020
SAG plan-2 C12 0.020
SAG plan-2 H10 0.020
SAG plan-2 H11 0.020
SAG plan-2 H14 0.020
SAG plan-2 H13 0.020
SAG plan-2 C15 0.020
SAG plan-2 H15 0.020
SAG plan-3 C15 0.020
SAG plan-3 C12 0.020
SAG plan-3 N16 0.020
SAG plan-3 H15 0.020
SAG plan-3 C17 0.020
SAG plan-4 C19 0.020
SAG plan-4 C17 0.020
SAG plan-4 O20 0.020
SAG plan-4 N21 0.020
SAG plan-4 H212 0.020
SAG plan-4 H211 0.020
SAG plan-5 N21 0.020
SAG plan-5 C19 0.020
SAG plan-5 H211 0.020
SAG plan-5 H212 0.020
# ------------------------------------------------------
|
