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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
34C 34C '(3-CHLORO-4-PROPOXY-PHENYL)-ACETIC A' non-polymer 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_34C
#
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
34C O3 O OC -0.500 0.000 0.000 0.000
34C C8 C C 0.000 -1.224 -0.080 0.247
34C O2 O OC -0.500 -1.745 -1.194 0.480
34C C7 C CH2 0.000 -2.073 1.165 0.262
34C HC71 H H 0.000 -2.031 1.646 -0.717
34C HC72 H H 0.000 -1.694 1.853 1.021
34C C3 C CR6 0.000 -3.499 0.797 0.582
34C C2 C CR16 0.000 -4.378 0.490 -0.438
34C HC21 H H 0.000 -4.042 0.518 -1.467
34C C4 C CR16 0.000 -3.925 0.768 1.897
34C HC41 H H 0.000 -3.234 1.009 2.696
34C C5 C CR16 0.000 -5.231 0.432 2.194
34C HC51 H H 0.000 -5.564 0.409 3.224
34C C6 C CR6 0.000 -6.116 0.123 1.172
34C C1 C CR6 0.000 -5.684 0.147 -0.147
34C CL1 CL CL 0.000 -6.788 -0.239 -1.430
34C O1 O O2 0.000 -7.401 -0.208 1.462
34C C9 C CH2 0.000 -7.534 -0.149 2.883
34C HC91 H H 0.000 -7.306 0.862 3.227
34C HC92 H H 0.000 -6.838 -0.854 3.341
34C C10 C CH2 0.000 -8.966 -0.513 3.278
34C H101 H H 0.000 -9.192 -1.524 2.932
34C H102 H H 0.000 -9.660 0.192 2.817
34C C11 C CH3 0.000 -9.107 -0.450 4.800
34C H113 H H 0.000 -8.433 -1.134 5.250
34C H112 H H 0.000 -8.887 0.531 5.139
34C H111 H H 0.000 -10.098 -0.702 5.078
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
34C O3 n/a C8 START
34C C8 O3 C7 .
34C O2 C8 . .
34C C7 C8 C3 .
34C HC71 C7 . .
34C HC72 C7 . .
34C C3 C7 C4 .
34C C2 C3 HC21 .
34C HC21 C2 . .
34C C4 C3 C5 .
34C HC41 C4 . .
34C C5 C4 C6 .
34C HC51 C5 . .
34C C6 C5 O1 .
34C C1 C6 CL1 .
34C CL1 C1 . .
34C O1 C6 C9 .
34C C9 O1 C10 .
34C HC91 C9 . .
34C HC92 C9 . .
34C C10 C9 C11 .
34C H101 C10 . .
34C H102 C10 . .
34C C11 C10 H111 .
34C H113 C11 . .
34C H112 C11 . .
34C H111 C11 . END
34C C1 C2 . 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
34C CL1 C1 single 1.795 0.020
34C C1 C2 double 1.390 0.020
34C C1 C6 single 1.487 0.020
34C C2 C3 single 1.390 0.020
34C HC21 C2 single 1.083 0.020
34C C4 C3 double 1.390 0.020
34C C3 C7 single 1.511 0.020
34C C5 C4 single 1.390 0.020
34C HC41 C4 single 1.083 0.020
34C C6 C5 double 1.390 0.020
34C HC51 C5 single 1.083 0.020
34C O1 C6 single 1.370 0.020
34C C7 C8 single 1.510 0.020
34C HC71 C7 single 1.092 0.020
34C HC72 C7 single 1.092 0.020
34C O2 C8 deloc 1.250 0.020
34C C8 O3 deloc 1.250 0.020
34C C10 C9 single 1.524 0.020
34C C9 O1 single 1.426 0.020
34C HC91 C9 single 1.092 0.020
34C HC92 C9 single 1.092 0.020
34C C11 C10 single 1.513 0.020
34C H101 C10 single 1.092 0.020
34C H102 C10 single 1.092 0.020
34C H111 C11 single 1.059 0.020
34C H112 C11 single 1.059 0.020
34C H113 C11 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
34C O3 C8 O2 123.000 3.000
34C O3 C8 C7 118.500 3.000
34C O2 C8 C7 118.500 3.000
34C C8 C7 HC71 109.470 3.000
34C C8 C7 HC72 109.470 3.000
34C C8 C7 C3 109.470 3.000
34C HC71 C7 HC72 107.900 3.000
34C HC71 C7 C3 109.470 3.000
34C HC72 C7 C3 109.470 3.000
34C C7 C3 C2 120.000 3.000
34C C7 C3 C4 120.000 3.000
34C C2 C3 C4 120.000 3.000
34C C3 C2 HC21 120.000 3.000
34C C3 C2 C1 120.000 3.000
34C HC21 C2 C1 120.000 3.000
34C C3 C4 HC41 120.000 3.000
34C C3 C4 C5 120.000 3.000
34C HC41 C4 C5 120.000 3.000
34C C4 C5 HC51 120.000 3.000
34C C4 C5 C6 120.000 3.000
34C HC51 C5 C6 120.000 3.000
34C C5 C6 C1 120.000 3.000
34C C5 C6 O1 120.000 3.000
34C C1 C6 O1 120.000 3.000
34C C6 C1 CL1 120.000 3.000
34C C6 C1 C2 120.000 3.000
34C CL1 C1 C2 120.000 3.000
34C C6 O1 C9 120.000 3.000
34C O1 C9 HC91 109.470 3.000
34C O1 C9 HC92 109.470 3.000
34C O1 C9 C10 109.470 3.000
34C HC91 C9 HC92 107.900 3.000
34C HC91 C9 C10 109.470 3.000
34C HC92 C9 C10 109.470 3.000
34C C9 C10 H101 109.470 3.000
34C C9 C10 H102 109.470 3.000
34C C9 C10 C11 111.000 3.000
34C H101 C10 H102 107.900 3.000
34C H101 C10 C11 109.470 3.000
34C H102 C10 C11 109.470 3.000
34C C10 C11 H113 109.470 3.000
34C C10 C11 H112 109.470 3.000
34C C10 C11 H111 109.470 3.000
34C H113 C11 H112 109.470 3.000
34C H113 C11 H111 109.470 3.000
34C H112 C11 H111 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
34C var_1 O3 C8 C7 C3 179.997 20.000 3
34C var_2 C8 C7 C3 C4 89.985 20.000 2
34C CONST_1 C7 C3 C2 C1 180.000 0.000 0
34C CONST_2 C7 C3 C4 C5 180.000 0.000 0
34C CONST_3 C3 C4 C5 C6 0.000 0.000 0
34C CONST_4 C4 C5 C6 O1 180.000 0.000 0
34C CONST_5 C5 C6 C1 CL1 180.000 0.000 0
34C CONST_6 C6 C1 C2 C3 0.000 0.000 0
34C var_3 C5 C6 O1 C9 0.032 20.000 1
34C var_4 C6 O1 C9 C10 -179.983 20.000 1
34C var_5 O1 C9 C10 C11 -179.996 20.000 3
34C var_6 C9 C10 C11 H111 -179.983 20.000 3
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
34C plan-1 C1 0.020
34C plan-1 CL1 0.020
34C plan-1 C2 0.020
34C plan-1 C6 0.020
34C plan-1 C3 0.020
34C plan-1 C4 0.020
34C plan-1 C5 0.020
34C plan-1 HC21 0.020
34C plan-1 C7 0.020
34C plan-1 HC41 0.020
34C plan-1 HC51 0.020
34C plan-1 O1 0.020
34C plan-2 C8 0.020
34C plan-2 C7 0.020
34C plan-2 O2 0.020
34C plan-2 O3 0.020
# ------------------------------------------------------
|
