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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
041 041 '2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL' non-polymer 30 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_041
#
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
041 F22 F F 0.000 0.000 0.000 0.000
041 C16 C CR6 0.000 -1.209 -0.004 -0.603
041 C15 C CR6 0.000 -1.293 -0.009 -1.991
041 O23 O OH1 0.000 -0.158 -0.010 -2.738
041 H23 H H 0.000 0.110 0.901 -2.919
041 C14 C CR16 0.000 -2.533 -0.013 -2.615
041 H14 H H 0.000 -2.595 -0.017 -3.697
041 C13 C CR16 0.000 -3.687 -0.012 -1.861
041 H13 H H 0.000 -4.653 -0.014 -2.349
041 C17 C CR16 0.000 -2.360 0.001 0.158
041 H17 H H 0.000 -2.295 0.012 1.239
041 C12 C CR6 0.000 -3.608 -0.008 -0.467
041 C10 C CR5 0.000 -4.843 -0.008 0.344
041 O9 O O2 0.000 -4.882 -0.004 1.688
041 C3 C CR56 0.000 -6.179 -0.005 2.071
041 C2 C CR6 0.000 -6.820 -0.002 3.313
041 C24 C C1 0.000 -6.025 0.002 4.559
041 H24 H H 0.000 -4.949 0.003 4.511
041 C25 C C2 0.000 -6.638 0.004 5.735
041 H252 H H 0.000 -7.715 0.003 5.785
041 H251 H H 0.000 -6.060 0.007 6.646
041 N11 N NRD5 0.000 -6.058 -0.011 -0.140
041 C4 C CR56 0.000 -6.939 -0.010 0.893
041 C5 C CR16 0.000 -8.335 -0.017 0.969
041 H5 H H 0.000 -8.926 -0.029 0.062
041 C6 C CR6 0.000 -8.961 -0.009 2.202
041 O21 O OH1 0.000 -10.318 -0.011 2.270
041 H21 H H 0.000 -10.641 0.900 2.284
041 C1 C CR16 0.000 -8.212 -0.004 3.370
041 H1 H H 0.000 -8.712 -0.002 4.331
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
041 F22 n/a C16 START
041 C16 F22 C17 .
041 C15 C16 C14 .
041 O23 C15 H23 .
041 H23 O23 . .
041 C14 C15 C13 .
041 H14 C14 . .
041 C13 C14 H13 .
041 H13 C13 . .
041 C17 C16 C12 .
041 H17 C17 . .
041 C12 C17 C10 .
041 C10 C12 N11 .
041 O9 C10 C3 .
041 C3 O9 C2 .
041 C2 C3 C24 .
041 C24 C2 C25 .
041 H24 C24 . .
041 C25 C24 H251 .
041 H252 C25 . .
041 H251 C25 . .
041 N11 C10 C4 .
041 C4 N11 C5 .
041 C5 C4 C6 .
041 H5 C5 . .
041 C6 C5 C1 .
041 O21 C6 H21 .
041 H21 O21 . .
041 C1 C6 H1 .
041 H1 C1 . END
041 C1 C2 . ADD
041 C3 C4 . ADD
041 C12 C13 . 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
041 C1 C2 double 1.390 0.020
041 C1 C6 single 1.390 0.020
041 H1 C1 single 1.083 0.020
041 C2 C3 single 1.490 0.020
041 C24 C2 single 1.480 0.020
041 C3 C4 double 1.490 0.020
041 C3 O9 single 1.329 0.020
041 C5 C4 single 1.390 0.020
041 C4 N11 single 1.350 0.020
041 C6 C5 double 1.390 0.020
041 H5 C5 single 1.083 0.020
041 O21 C6 single 1.362 0.020
041 O9 C10 single 1.370 0.020
041 N11 C10 double 1.350 0.020
041 C10 C12 single 1.490 0.020
041 C12 C13 double 1.390 0.020
041 C12 C17 single 1.390 0.020
041 C13 C14 single 1.390 0.020
041 H13 C13 single 1.083 0.020
041 C14 C15 double 1.390 0.020
041 H14 C14 single 1.083 0.020
041 C15 C16 single 1.487 0.020
041 O23 C15 single 1.362 0.020
041 C17 C16 double 1.390 0.020
041 C16 F22 single 1.345 0.020
041 H17 C17 single 1.083 0.020
041 H21 O21 single 0.967 0.020
041 H23 O23 single 0.967 0.020
041 C25 C24 double 1.320 0.020
041 H24 C24 single 1.077 0.020
041 H251 C25 single 1.077 0.020
041 H252 C25 single 1.077 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
041 F22 C16 C15 120.000 3.000
041 F22 C16 C17 120.000 3.000
041 C15 C16 C17 120.000 3.000
041 C16 C15 O23 120.000 3.000
041 C16 C15 C14 120.000 3.000
041 O23 C15 C14 120.000 3.000
041 C15 O23 H23 109.470 3.000
041 C15 C14 H14 120.000 3.000
041 C15 C14 C13 120.000 3.000
041 H14 C14 C13 120.000 3.000
041 C14 C13 H13 120.000 3.000
041 C14 C13 C12 120.000 3.000
041 H13 C13 C12 120.000 3.000
041 C16 C17 H17 120.000 3.000
041 C16 C17 C12 120.000 3.000
041 H17 C17 C12 120.000 3.000
041 C17 C12 C10 120.000 3.000
041 C17 C12 C13 120.000 3.000
041 C10 C12 C13 120.000 3.000
041 C12 C10 O9 126.000 3.000
041 C12 C10 N11 126.000 3.000
041 O9 C10 N11 108.000 3.000
041 C10 O9 C3 120.000 3.000
041 O9 C3 C2 120.000 3.000
041 O9 C3 C4 120.000 3.000
041 C2 C3 C4 120.000 3.000
041 C3 C2 C24 120.000 3.000
041 C3 C2 C1 120.000 3.000
041 C24 C2 C1 120.000 3.000
041 C2 C24 H24 120.000 3.000
041 C2 C24 C25 120.000 3.000
041 H24 C24 C25 120.000 3.000
041 C24 C25 H252 120.000 3.000
041 C24 C25 H251 120.000 3.000
041 H252 C25 H251 120.000 3.000
041 C10 N11 C4 108.000 3.000
041 N11 C4 C5 132.000 3.000
041 N11 C4 C3 108.000 3.000
041 C5 C4 C3 120.000 3.000
041 C4 C5 H5 120.000 3.000
041 C4 C5 C6 120.000 3.000
041 H5 C5 C6 120.000 3.000
041 C5 C6 O21 120.000 3.000
041 C5 C6 C1 120.000 3.000
041 O21 C6 C1 120.000 3.000
041 C6 O21 H21 109.470 3.000
041 C6 C1 H1 120.000 3.000
041 C6 C1 C2 120.000 3.000
041 H1 C1 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
041 CONST_1 F22 C16 C15 C14 180.000 0.000 0
041 var_1 C16 C15 O23 H23 -90.022 20.000 1
041 CONST_2 C16 C15 C14 C13 0.000 0.000 0
041 CONST_3 C15 C14 C13 C12 0.000 0.000 0
041 CONST_4 F22 C16 C17 C12 180.000 0.000 0
041 CONST_5 C16 C17 C12 C10 180.000 0.000 0
041 CONST_6 C17 C12 C13 C14 0.000 0.000 0
041 var_2 C17 C12 C10 N11 179.733 20.000 1
041 CONST_7 C12 C10 O9 C3 180.000 0.000 0
041 CONST_8 C10 O9 C3 C2 180.000 0.000 0
041 CONST_9 O9 C3 C4 N11 0.000 0.000 0
041 CONST_10 O9 C3 C2 C24 0.000 0.000 0
041 var_3 C3 C2 C24 C25 -179.958 20.000 1
041 CONST_11 C2 C24 C25 H251 -179.995 0.000 0
041 CONST_12 C12 C10 N11 C4 180.000 0.000 0
041 CONST_13 C10 N11 C4 C5 180.000 0.000 0
041 CONST_14 N11 C4 C5 C6 180.000 0.000 0
041 CONST_15 C4 C5 C6 C1 0.000 0.000 0
041 var_4 C5 C6 O21 H21 -90.306 20.000 1
041 CONST_16 C5 C6 C1 C2 0.000 0.000 0
041 CONST_17 C6 C1 C2 C3 0.000 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
041 plan-1 C1 0.020
041 plan-1 C2 0.020
041 plan-1 C6 0.020
041 plan-1 H1 0.020
041 plan-1 C5 0.020
041 plan-1 C3 0.020
041 plan-1 C24 0.020
041 plan-1 C4 0.020
041 plan-1 O9 0.020
041 plan-1 C10 0.020
041 plan-1 N11 0.020
041 plan-1 H5 0.020
041 plan-1 O21 0.020
041 plan-1 C12 0.020
041 plan-1 H24 0.020
041 plan-2 C12 0.020
041 plan-2 C10 0.020
041 plan-2 C13 0.020
041 plan-2 C17 0.020
041 plan-2 C14 0.020
041 plan-2 C15 0.020
041 plan-2 C16 0.020
041 plan-2 H13 0.020
041 plan-2 H14 0.020
041 plan-2 O23 0.020
041 plan-2 F22 0.020
041 plan-2 H17 0.020
041 plan-3 C24 0.020
041 plan-3 C2 0.020
041 plan-3 C25 0.020
041 plan-3 H24 0.020
041 plan-3 H251 0.020
041 plan-3 H252 0.020
# ------------------------------------------------------
|
