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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
LSG LSG '5-acetyl-2-[(2-fluoro-4-iodophenyl)a' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LSG
#
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
LSG O24 O O 0.000 0.000 0.000 0.000
LSG C23 C C 0.000 -0.703 -0.984 0.118
LSG C25 C CH3 0.000 -0.118 -2.269 0.646
LSG H25B H H 0.000 0.676 -2.050 1.313
LSG H25A H H 0.000 -0.868 -2.815 1.158
LSG H25 H H 0.000 0.250 -2.849 -0.161
LSG C12 C CR5 0.000 -2.065 -0.923 -0.236
LSG N11 N NR5 0.000 -2.728 0.190 -0.731
LSG C22 C CH3 0.000 -2.123 1.503 -0.971
LSG H22B H H 0.000 -1.102 1.377 -1.215
LSG H22A H H 0.000 -2.626 1.977 -1.771
LSG H22 H H 0.000 -2.210 2.092 -0.096
LSG C13 C CR15 0.000 -2.970 -1.961 -0.151
LSG H13 H H 0.000 -2.765 -2.966 0.195
LSG C14 C CR5 0.000 -4.210 -1.468 -0.598
LSG C15 C C 0.000 -5.469 -2.221 -0.682
LSG N17 N NH1 0.000 -5.506 -3.515 -0.311
LSG HN17 H H 0.000 -4.668 -3.967 0.026
LSG O18 O O2 0.000 -6.718 -4.242 -0.392
LSG C19 C CH2 0.000 -6.612 -5.601 0.035
LSG H19 H H 0.000 -6.286 -5.631 1.077
LSG H19A H H 0.000 -5.881 -6.121 -0.588
LSG C20 C CH2 0.000 -7.975 -6.285 -0.095
LSG H20 H H 0.000 -8.723 -5.713 0.458
LSG H20A H H 0.000 -7.915 -7.296 0.313
LSG O21 O OH1 0.000 -8.346 -6.348 -1.474
LSG HO21 H H 0.000 -9.206 -6.781 -1.556
LSG O16 O O 0.000 -6.478 -1.676 -1.088
LSG C10 C CR5 0.000 -4.019 -0.129 -0.955
LSG N9 N NH1 0.000 -4.983 0.717 -1.445
LSG HN9 H H 0.000 -5.367 0.566 -2.367
LSG C5 C CR6 0.000 -5.433 1.790 -0.666
LSG C6 C CR6 0.000 -6.495 2.572 -1.106
LSG F7 F F 0.000 -7.093 2.301 -2.287
LSG C1 C CR16 0.000 -6.932 3.636 -0.337
LSG H1 H H 0.000 -7.753 4.252 -0.682
LSG C4 C CR16 0.000 -4.821 2.073 0.548
LSG H4 H H 0.000 -3.997 1.462 0.895
LSG C3 C CR16 0.000 -5.267 3.133 1.314
LSG H3 H H 0.000 -4.790 3.354 2.261
LSG C2 C CR6 0.000 -6.321 3.914 0.872
LSG I8 I I 0.000 -6.991 5.520 2.038
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
LSG O24 n/a C23 START
LSG C23 O24 C12 .
LSG C25 C23 H25 .
LSG H25B C25 . .
LSG H25A C25 . .
LSG H25 C25 . .
LSG C12 C23 C13 .
LSG N11 C12 C22 .
LSG C22 N11 H22 .
LSG H22B C22 . .
LSG H22A C22 . .
LSG H22 C22 . .
LSG C13 C12 C14 .
LSG H13 C13 . .
LSG C14 C13 C10 .
LSG C15 C14 O16 .
LSG N17 C15 O18 .
LSG HN17 N17 . .
LSG O18 N17 C19 .
LSG C19 O18 C20 .
LSG H19 C19 . .
LSG H19A C19 . .
LSG C20 C19 O21 .
LSG H20 C20 . .
LSG H20A C20 . .
LSG O21 C20 HO21 .
LSG HO21 O21 . .
LSG O16 C15 . .
LSG C10 C14 N9 .
LSG N9 C10 C5 .
LSG HN9 N9 . .
LSG C5 N9 C4 .
LSG C6 C5 C1 .
LSG F7 C6 . .
LSG C1 C6 H1 .
LSG H1 C1 . .
LSG C4 C5 C3 .
LSG H4 C4 . .
LSG C3 C4 C2 .
LSG H3 C3 . .
LSG C2 C3 I8 .
LSG I8 C2 . END
LSG C1 C2 . ADD
LSG C10 N11 . 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
LSG C1 C2 double 1.390 0.020
LSG C1 C6 single 1.390 0.020
LSG H1 C1 single 1.083 0.020
LSG C2 C3 single 1.390 0.020
LSG I8 C2 single 2.090 0.020
LSG C3 C4 double 1.390 0.020
LSG H3 C3 single 1.083 0.020
LSG C4 C5 single 1.390 0.020
LSG H4 C4 single 1.083 0.020
LSG C5 N9 single 1.350 0.020
LSG C6 C5 double 1.487 0.020
LSG F7 C6 single 1.345 0.020
LSG N9 C10 single 1.350 0.020
LSG HN9 N9 single 1.010 0.020
LSG C10 C14 double 1.490 0.020
LSG C10 N11 single 1.337 0.020
LSG N11 C12 single 1.337 0.020
LSG C22 N11 single 1.485 0.020
LSG C12 C23 single 1.490 0.020
LSG C13 C12 double 1.387 0.020
LSG C14 C13 single 1.387 0.020
LSG H13 C13 single 1.083 0.020
LSG C15 C14 single 1.490 0.020
LSG N17 C15 single 1.330 0.020
LSG O16 C15 double 1.220 0.020
LSG O18 N17 single 1.335 0.020
LSG HN17 N17 single 1.010 0.020
LSG C19 O18 single 1.426 0.020
LSG C20 C19 single 1.524 0.020
LSG H19 C19 single 1.092 0.020
LSG H19A C19 single 1.092 0.020
LSG O21 C20 single 1.432 0.020
LSG H20 C20 single 1.092 0.020
LSG H20A C20 single 1.092 0.020
LSG HO21 O21 single 0.967 0.020
LSG H22 C22 single 1.059 0.020
LSG H22A C22 single 1.059 0.020
LSG H22B C22 single 1.059 0.020
LSG C25 C23 single 1.500 0.020
LSG C23 O24 double 1.220 0.020
LSG H25 C25 single 1.059 0.020
LSG H25A C25 single 1.059 0.020
LSG H25B C25 single 1.059 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
LSG O24 C23 C25 123.000 3.000
LSG O24 C23 C12 120.500 3.000
LSG C25 C23 C12 116.500 3.000
LSG C23 C25 H25B 109.470 3.000
LSG C23 C25 H25A 109.470 3.000
LSG C23 C25 H25 109.470 3.000
LSG H25B C25 H25A 109.470 3.000
LSG H25B C25 H25 109.470 3.000
LSG H25A C25 H25 109.470 3.000
LSG C23 C12 N11 126.000 3.000
LSG C23 C12 C13 126.000 3.000
LSG N11 C12 C13 108.000 3.000
LSG C12 N11 C22 126.000 3.000
LSG C12 N11 C10 108.000 3.000
LSG C22 N11 C10 126.000 3.000
LSG N11 C22 H22B 109.470 3.000
LSG N11 C22 H22A 109.470 3.000
LSG N11 C22 H22 109.470 3.000
LSG H22B C22 H22A 109.470 3.000
LSG H22B C22 H22 109.470 3.000
LSG H22A C22 H22 109.470 3.000
LSG C12 C13 H13 126.000 3.000
LSG C12 C13 C14 108.000 3.000
LSG H13 C13 C14 126.000 3.000
LSG C13 C14 C15 126.000 3.000
LSG C13 C14 C10 108.000 3.000
LSG C15 C14 C10 117.000 3.000
LSG C14 C15 N17 120.000 3.000
LSG C14 C15 O16 120.500 3.000
LSG N17 C15 O16 123.000 3.000
LSG C15 N17 HN17 120.000 3.000
LSG C15 N17 O18 120.000 3.000
LSG HN17 N17 O18 120.000 3.000
LSG N17 O18 C19 120.000 3.000
LSG O18 C19 H19 109.470 3.000
LSG O18 C19 H19A 109.470 3.000
LSG O18 C19 C20 109.470 3.000
LSG H19 C19 H19A 107.900 3.000
LSG H19 C19 C20 109.470 3.000
LSG H19A C19 C20 109.470 3.000
LSG C19 C20 H20 109.470 3.000
LSG C19 C20 H20A 109.470 3.000
LSG C19 C20 O21 109.470 3.000
LSG H20 C20 H20A 107.900 3.000
LSG H20 C20 O21 109.470 3.000
LSG H20A C20 O21 109.470 3.000
LSG C20 O21 HO21 109.470 3.000
LSG C14 C10 N9 108.000 3.000
LSG C14 C10 N11 108.000 3.000
LSG N9 C10 N11 108.000 3.000
LSG C10 N9 HN9 120.000 3.000
LSG C10 N9 C5 120.000 3.000
LSG HN9 N9 C5 120.000 3.000
LSG N9 C5 C6 120.000 3.000
LSG N9 C5 C4 120.000 3.000
LSG C6 C5 C4 120.000 3.000
LSG C5 C6 F7 120.000 3.000
LSG C5 C6 C1 120.000 3.000
LSG F7 C6 C1 120.000 3.000
LSG C6 C1 H1 120.000 3.000
LSG C6 C1 C2 120.000 3.000
LSG H1 C1 C2 120.000 3.000
LSG C5 C4 H4 120.000 3.000
LSG C5 C4 C3 120.000 3.000
LSG H4 C4 C3 120.000 3.000
LSG C4 C3 H3 120.000 3.000
LSG C4 C3 C2 120.000 3.000
LSG H3 C3 C2 120.000 3.000
LSG C3 C2 I8 120.000 3.000
LSG C3 C2 C1 120.000 3.000
LSG I8 C2 C1 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
LSG var_1 O24 C23 C25 H25 -90.016 20.000 1
LSG var_2 O24 C23 C12 C13 -179.977 20.000 1
LSG CONST_1 C23 C12 N11 C22 0.000 0.000 0
LSG var_3 C12 N11 C22 H22 -90.002 20.000 1
LSG CONST_2 C23 C12 C13 C14 180.000 0.000 0
LSG CONST_3 C12 C13 C14 C10 0.000 0.000 0
LSG var_4 C13 C14 C15 O16 179.985 20.000 1
LSG CONST_4 C14 C15 N17 O18 180.000 0.000 0
LSG var_5 C15 N17 O18 C19 -179.975 20.000 1
LSG var_6 N17 O18 C19 C20 -179.998 20.000 1
LSG var_7 O18 C19 C20 O21 64.979 20.000 3
LSG var_8 C19 C20 O21 HO21 179.954 20.000 1
LSG CONST_5 C13 C14 C10 N9 180.000 0.000 0
LSG CONST_6 C14 C10 N11 C12 0.000 0.000 0
LSG var_9 C14 C10 N9 C5 111.312 20.000 1
LSG var_10 C10 N9 C5 C4 5.880 20.000 1
LSG CONST_7 N9 C5 C6 C1 180.000 0.000 0
LSG CONST_8 C5 C6 C1 C2 0.000 0.000 0
LSG CONST_9 C6 C1 C2 C3 0.000 0.000 0
LSG CONST_10 N9 C5 C4 C3 180.000 0.000 0
LSG CONST_11 C5 C4 C3 C2 0.000 0.000 0
LSG CONST_12 C4 C3 C2 I8 180.000 0.000 0
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
LSG plan-1 C1 0.020
LSG plan-1 C2 0.020
LSG plan-1 C6 0.020
LSG plan-1 H1 0.020
LSG plan-1 C3 0.020
LSG plan-1 C4 0.020
LSG plan-1 C5 0.020
LSG plan-1 I8 0.020
LSG plan-1 H3 0.020
LSG plan-1 H4 0.020
LSG plan-1 N9 0.020
LSG plan-1 F7 0.020
LSG plan-1 HN9 0.020
LSG plan-2 N9 0.020
LSG plan-2 C5 0.020
LSG plan-2 C10 0.020
LSG plan-2 HN9 0.020
LSG plan-3 C10 0.020
LSG plan-3 N9 0.020
LSG plan-3 N11 0.020
LSG plan-3 C14 0.020
LSG plan-3 C12 0.020
LSG plan-3 C13 0.020
LSG plan-3 C22 0.020
LSG plan-3 C23 0.020
LSG plan-3 H13 0.020
LSG plan-3 C15 0.020
LSG plan-3 HN9 0.020
LSG plan-4 C15 0.020
LSG plan-4 C14 0.020
LSG plan-4 O16 0.020
LSG plan-4 N17 0.020
LSG plan-4 HN17 0.020
LSG plan-5 N17 0.020
LSG plan-5 C15 0.020
LSG plan-5 O18 0.020
LSG plan-5 HN17 0.020
LSG plan-6 C23 0.020
LSG plan-6 C12 0.020
LSG plan-6 O24 0.020
LSG plan-6 C25 0.020
# ------------------------------------------------------
|
