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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
C17 C17 '7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHR' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C17
#
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
C17 CL3 CL CL 0.000 0.000 0.000 0.000
C17 C3B C CR6 0.000 -1.289 0.648 -0.964
C17 C4B C CR16 0.000 -1.046 1.047 -2.266
C17 H4B H H 0.000 -0.051 0.954 -2.684
C17 C5B C CR16 0.000 -2.072 1.564 -3.034
C17 H5B H H 0.000 -1.881 1.877 -4.053
C17 C6B C CR16 0.000 -3.343 1.682 -2.501
C17 H6B H H 0.000 -4.147 2.087 -3.103
C17 C2B C CR16 0.000 -2.559 0.772 -0.430
C17 H2B H H 0.000 -2.749 0.467 0.592
C17 C1B C CR6 0.000 -3.586 1.284 -1.200
C17 C7B C CH2 0.000 -4.971 1.413 -0.619
C17 H7B1 H H 0.000 -5.482 2.260 -1.082
C17 H7B2 H H 0.000 -4.899 1.578 0.458
C17 O7C O O2 0.000 -5.707 0.215 -0.871
C17 C7 C CR6 0.000 -6.983 0.167 -0.411
C17 C8 C CR16 0.000 -7.749 -0.967 -0.624
C17 H8 H H 0.000 -7.332 -1.813 -1.157
C17 C9 C CR66 0.000 -9.052 -1.017 -0.152
C17 O1 O O2 -0.500 -9.891 -2.131 -0.286
C17 C6 C CR16 0.000 -7.513 1.260 0.274
C17 H6 H H 0.000 -6.904 2.141 0.433
C17 C5 C CR16 0.000 -8.794 1.226 0.746
C17 H5 H H 0.000 -9.200 2.078 1.277
C17 C10 C CR66 0.000 -9.580 0.088 0.541
C17 C4 C CR6 0.000 -10.963 0.024 1.047
C17 C4C C C1 0.000 -11.666 1.233 1.524
C17 "H4'" H H 0.000 -12.677 1.159 1.890
C17 O4C O O 0.000 -11.108 2.304 1.505
C17 C3 C CR16 0.000 -11.573 -1.211 1.053
C17 H3 H H 0.000 -12.590 -1.337 1.404
C17 C2 C CR6 0.000 -10.785 -2.348 0.562
C17 O2C O O -0.500 -11.005 -3.507 0.978
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
C17 CL3 n/a C3B START
C17 C3B CL3 C2B .
C17 C4B C3B C5B .
C17 H4B C4B . .
C17 C5B C4B C6B .
C17 H5B C5B . .
C17 C6B C5B H6B .
C17 H6B C6B . .
C17 C2B C3B C1B .
C17 H2B C2B . .
C17 C1B C2B C7B .
C17 C7B C1B O7C .
C17 H7B1 C7B . .
C17 H7B2 C7B . .
C17 O7C C7B C7 .
C17 C7 O7C C6 .
C17 C8 C7 C9 .
C17 H8 C8 . .
C17 C9 C8 O1 .
C17 O1 C9 . .
C17 C6 C7 C5 .
C17 H6 C6 . .
C17 C5 C6 C10 .
C17 H5 C5 . .
C17 C10 C5 C4 .
C17 C4 C10 C3 .
C17 C4C C4 O4C .
C17 "H4'" C4C . .
C17 O4C C4C . .
C17 C3 C4 C2 .
C17 H3 C3 . .
C17 C2 C3 O2C .
C17 O2C C2 . END
C17 C2 O1 . ADD
C17 C9 C10 . ADD
C17 C1B C6B . 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
C17 O2C C2 deloc 1.250 0.020
C17 C2 O1 deloc 1.370 0.020
C17 C2 C3 single 1.390 0.020
C17 O1 C9 single 1.370 0.020
C17 C9 C10 single 1.490 0.020
C17 C9 C8 double 1.390 0.020
C17 C4 C10 single 1.490 0.020
C17 C10 C5 double 1.390 0.020
C17 C4C C4 single 1.480 0.020
C17 C3 C4 double 1.390 0.020
C17 O4C C4C double 1.220 0.020
C17 "H4'" C4C single 1.077 0.020
C17 H3 C3 single 1.083 0.020
C17 C8 C7 single 1.390 0.020
C17 H8 C8 single 1.083 0.020
C17 C6 C7 double 1.390 0.020
C17 C7 O7C single 1.370 0.020
C17 C5 C6 single 1.390 0.020
C17 H6 C6 single 1.083 0.020
C17 H5 C5 single 1.083 0.020
C17 O7C C7B single 1.426 0.020
C17 C7B C1B single 1.511 0.020
C17 H7B1 C7B single 1.092 0.020
C17 H7B2 C7B single 1.092 0.020
C17 C1B C6B single 1.390 0.020
C17 C1B C2B double 1.390 0.020
C17 C6B C5B double 1.390 0.020
C17 H6B C6B single 1.083 0.020
C17 C5B C4B single 1.390 0.020
C17 H5B C5B single 1.083 0.020
C17 C4B C3B double 1.390 0.020
C17 H4B C4B single 1.083 0.020
C17 C3B CL3 single 1.795 0.020
C17 C2B C3B single 1.390 0.020
C17 H2B C2B single 1.083 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
C17 CL3 C3B C4B 120.000 3.000
C17 CL3 C3B C2B 120.000 3.000
C17 C4B C3B C2B 120.000 3.000
C17 C3B C4B H4B 120.000 3.000
C17 C3B C4B C5B 120.000 3.000
C17 H4B C4B C5B 120.000 3.000
C17 C4B C5B H5B 120.000 3.000
C17 C4B C5B C6B 120.000 3.000
C17 H5B C5B C6B 120.000 3.000
C17 C5B C6B H6B 120.000 3.000
C17 C5B C6B C1B 120.000 3.000
C17 H6B C6B C1B 120.000 3.000
C17 C3B C2B H2B 120.000 3.000
C17 C3B C2B C1B 120.000 3.000
C17 H2B C2B C1B 120.000 3.000
C17 C2B C1B C7B 120.000 3.000
C17 C2B C1B C6B 120.000 3.000
C17 C7B C1B C6B 120.000 3.000
C17 C1B C7B H7B1 109.470 3.000
C17 C1B C7B H7B2 109.470 3.000
C17 C1B C7B O7C 109.470 3.000
C17 H7B1 C7B H7B2 107.900 3.000
C17 H7B1 C7B O7C 109.470 3.000
C17 H7B2 C7B O7C 109.470 3.000
C17 C7B O7C C7 120.000 3.000
C17 O7C C7 C8 120.000 3.000
C17 O7C C7 C6 120.000 3.000
C17 C8 C7 C6 120.000 3.000
C17 C7 C8 H8 120.000 3.000
C17 C7 C8 C9 120.000 3.000
C17 H8 C8 C9 120.000 3.000
C17 C8 C9 O1 120.000 3.000
C17 C8 C9 C10 120.000 3.000
C17 O1 C9 C10 120.000 3.000
C17 C9 O1 C2 120.000 3.000
C17 C7 C6 H6 120.000 3.000
C17 C7 C6 C5 120.000 3.000
C17 H6 C6 C5 120.000 3.000
C17 C6 C5 H5 120.000 3.000
C17 C6 C5 C10 120.000 3.000
C17 H5 C5 C10 120.000 3.000
C17 C5 C10 C4 120.000 3.000
C17 C5 C10 C9 120.000 3.000
C17 C4 C10 C9 120.000 3.000
C17 C10 C4 C4C 120.000 3.000
C17 C10 C4 C3 120.000 3.000
C17 C4C C4 C3 120.000 3.000
C17 C4 C4C "H4'" 120.000 3.000
C17 C4 C4C O4C 120.000 3.000
C17 "H4'" C4C O4C 123.000 3.000
C17 C4 C3 H3 120.000 3.000
C17 C4 C3 C2 120.000 3.000
C17 H3 C3 C2 120.000 3.000
C17 C3 C2 O2C 120.000 3.000
C17 C3 C2 O1 120.000 3.000
C17 O2C C2 O1 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
C17 CONST_1 CL3 C3B C4B C5B 180.000 0.000 0
C17 CONST_2 C3B C4B C5B C6B 0.000 0.000 0
C17 CONST_3 C4B C5B C6B C1B 0.000 0.000 0
C17 CONST_4 CL3 C3B C2B C1B 180.000 0.000 0
C17 CONST_5 C3B C2B C1B C7B 180.000 0.000 0
C17 CONST_6 C2B C1B C6B C5B 0.000 0.000 0
C17 var_1 C2B C1B C7B O7C -90.315 20.000 2
C17 var_2 C1B C7B O7C C7 -179.963 20.000 1
C17 var_3 C7B O7C C7 C6 -0.048 20.000 1
C17 CONST_7 O7C C7 C8 C9 180.000 0.000 0
C17 CONST_8 C7 C8 C9 O1 180.000 0.000 0
C17 CONST_9 C8 C9 C10 C5 0.000 0.000 0
C17 CONST_10 C8 C9 O1 C2 150.000 0.000 0
C17 CONST_11 O7C C7 C6 C5 180.000 0.000 0
C17 CONST_12 C7 C6 C5 C10 0.000 0.000 0
C17 CONST_13 C6 C5 C10 C4 180.000 0.000 0
C17 CONST_14 C5 C10 C4 C3 180.000 0.000 0
C17 var_4 C10 C4 C4C O4C 0.017 20.000 1
C17 CONST_15 C10 C4 C3 C2 0.000 0.000 0
C17 CONST_16 C4 C3 C2 O2C 150.000 0.000 0
C17 CONST_17 C3 C2 O1 C9 30.000 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
C17 plan-1 C2 0.020
C17 plan-1 O2C 0.020
C17 plan-1 O1 0.020
C17 plan-1 C3 0.020
C17 plan-1 C4 0.020
C17 plan-1 C10 0.020
C17 plan-1 C4C 0.020
C17 plan-1 H3 0.020
C17 plan-1 C9 0.020
C17 plan-1 C8 0.020
C17 plan-1 C7 0.020
C17 plan-1 C6 0.020
C17 plan-1 C5 0.020
C17 plan-1 H8 0.020
C17 plan-1 O7C 0.020
C17 plan-1 H6 0.020
C17 plan-1 H5 0.020
C17 plan-1 "H4'" 0.020
C17 plan-2 C4C 0.020
C17 plan-2 C4 0.020
C17 plan-2 O4C 0.020
C17 plan-2 "H4'" 0.020
C17 plan-3 C1B 0.020
C17 plan-3 C7B 0.020
C17 plan-3 C6B 0.020
C17 plan-3 C2B 0.020
C17 plan-3 C5B 0.020
C17 plan-3 C4B 0.020
C17 plan-3 C3B 0.020
C17 plan-3 H6B 0.020
C17 plan-3 H5B 0.020
C17 plan-3 H4B 0.020
C17 plan-3 CL3 0.020
C17 plan-3 H2B 0.020
# ------------------------------------------------------
|
