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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
2CF 2CF '"(2E,6E)-2-fluoro-3,7,11-trimethyldo' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CF
#
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
2CF OB3 O OP -0.666 0.000 0.000 0.000
2CF PB P P 0.000 -1.207 0.812 -0.416
2CF OB1 O OP -0.666 -1.241 2.104 0.370
2CF OB2 O OP -0.666 -1.119 1.124 -1.894
2CF OB4 O O2 0.000 -2.547 -0.031 -0.124
2CF PA P P 0.000 -4.059 0.049 -0.671
2CF O2A O OP -0.500 -4.043 0.215 -2.145
2CF O3A O OP -0.500 -4.750 1.204 -0.051
2CF O1A O O2 0.000 -4.838 -1.309 -0.292
2CF C15 C CH2 0.000 -6.170 -1.590 -0.730
2CF H15 H H 0.000 -6.199 -1.599 -1.822
2CF H15A H H 0.000 -6.846 -0.819 -0.355
2CF C1 C C 0.000 -6.598 -2.935 -0.203
2CF F F F 0.000 -5.950 -4.053 -0.599
2CF C2 C C 0.000 -7.597 -3.021 0.645
2CF C4 C CH3 0.000 -8.111 -4.372 1.070
2CF H4B H H 0.000 -9.144 -4.304 1.294
2CF H4A H H 0.000 -7.966 -5.069 0.286
2CF H4 H H 0.000 -7.585 -4.696 1.931
2CF C3 C CH2 0.000 -8.229 -1.768 1.192
2CF H3 H H 0.000 -7.498 -0.956 1.177
2CF H3A H H 0.000 -8.555 -1.944 2.219
2CF C5 C CH2 0.000 -9.435 -1.386 0.331
2CF H5 H H 0.000 -10.163 -2.200 0.345
2CF H5A H H 0.000 -9.107 -1.211 -0.696
2CF C6 C C1 0.000 -10.068 -0.133 0.879
2CF H6 H H 0.000 -9.468 0.748 1.037
2CF C7 C C 0.000 -11.346 -0.115 1.163
2CF C14 C CH3 0.000 -12.213 -1.295 0.809
2CF H14B H H 0.000 -13.219 -0.978 0.706
2CF H14A H H 0.000 -11.882 -1.717 -0.105
2CF H14 H H 0.000 -12.150 -2.024 1.576
2CF C8 C CH2 0.000 -11.950 1.086 1.843
2CF H8 H H 0.000 -11.177 1.612 2.407
2CF H8A H H 0.000 -12.737 0.759 2.526
2CF C9 C CH2 0.000 -12.543 2.024 0.790
2CF H9 H H 0.000 -13.316 1.496 0.227
2CF H9A H H 0.000 -11.755 2.349 0.108
2CF C10 C C1 0.000 -13.147 3.226 1.471
2CF H10 H H 0.000 -13.963 3.100 2.163
2CF C11 C C 0.000 -12.680 4.424 1.221
2CF C13 C CH3 0.000 -13.308 5.629 1.873
2CF H13B H H 0.000 -12.583 6.134 2.457
2CF H13A H H 0.000 -13.677 6.284 1.126
2CF H13 H H 0.000 -14.108 5.318 2.495
2CF C12 C CH3 0.000 -11.513 4.597 0.283
2CF H12B H H 0.000 -11.006 5.499 0.511
2CF H12A H H 0.000 -10.846 3.782 0.392
2CF H12 H H 0.000 -11.864 4.633 -0.716
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
2CF OB3 n/a PB START
2CF PB OB3 OB4 .
2CF OB1 PB . .
2CF OB2 PB . .
2CF OB4 PB PA .
2CF PA OB4 O1A .
2CF O2A PA . .
2CF O3A PA . .
2CF O1A PA C15 .
2CF C15 O1A C1 .
2CF H15 C15 . .
2CF H15A C15 . .
2CF C1 C15 C2 .
2CF F C1 . .
2CF C2 C1 C3 .
2CF C4 C2 H4 .
2CF H4B C4 . .
2CF H4A C4 . .
2CF H4 C4 . .
2CF C3 C2 C5 .
2CF H3 C3 . .
2CF H3A C3 . .
2CF C5 C3 C6 .
2CF H5 C5 . .
2CF H5A C5 . .
2CF C6 C5 C7 .
2CF H6 C6 . .
2CF C7 C6 C8 .
2CF C14 C7 H14 .
2CF H14B C14 . .
2CF H14A C14 . .
2CF H14 C14 . .
2CF C8 C7 C9 .
2CF H8 C8 . .
2CF H8A C8 . .
2CF C9 C8 C10 .
2CF H9 C9 . .
2CF H9A C9 . .
2CF C10 C9 C11 .
2CF H10 C10 . .
2CF C11 C10 C12 .
2CF C13 C11 H13 .
2CF H13B C13 . .
2CF H13A C13 . .
2CF H13 C13 . .
2CF C12 C11 H12 .
2CF H12B C12 . .
2CF H12A C12 . .
2CF H12 C12 . END
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
2CF F C1 single 1.315 0.020
2CF C2 C1 double 1.330 0.020
2CF C1 C15 single 1.510 0.020
2CF C4 C2 single 1.500 0.020
2CF C3 C2 single 1.510 0.020
2CF C5 C3 single 1.524 0.020
2CF H3 C3 single 1.092 0.020
2CF H3A C3 single 1.092 0.020
2CF H4 C4 single 1.059 0.020
2CF H4A C4 single 1.059 0.020
2CF H4B C4 single 1.059 0.020
2CF C6 C5 single 1.510 0.020
2CF H5 C5 single 1.092 0.020
2CF H5A C5 single 1.092 0.020
2CF C7 C6 double 1.340 0.020
2CF H6 C6 single 1.077 0.020
2CF C14 C7 single 1.500 0.020
2CF C8 C7 single 1.510 0.020
2CF C9 C8 single 1.524 0.020
2CF H8 C8 single 1.092 0.020
2CF H8A C8 single 1.092 0.020
2CF C10 C9 single 1.510 0.020
2CF H9 C9 single 1.092 0.020
2CF H9A C9 single 1.092 0.020
2CF O1A PA single 1.610 0.020
2CF O2A PA deloc 1.510 0.020
2CF O3A PA deloc 1.510 0.020
2CF PA OB4 single 1.610 0.020
2CF OB2 PB deloc 1.510 0.020
2CF PB OB3 deloc 1.510 0.020
2CF OB4 PB single 1.610 0.020
2CF OB1 PB deloc 1.510 0.020
2CF C11 C10 double 1.340 0.020
2CF H10 C10 single 1.077 0.020
2CF C12 C11 single 1.500 0.020
2CF C13 C11 single 1.500 0.020
2CF H12 C12 single 1.059 0.020
2CF H12A C12 single 1.059 0.020
2CF H12B C12 single 1.059 0.020
2CF H13 C13 single 1.059 0.020
2CF H13A C13 single 1.059 0.020
2CF H13B C13 single 1.059 0.020
2CF H14 C14 single 1.059 0.020
2CF H14A C14 single 1.059 0.020
2CF H14B C14 single 1.059 0.020
2CF C15 O1A single 1.426 0.020
2CF H15 C15 single 1.092 0.020
2CF H15A C15 single 1.092 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
2CF OB3 PB OB1 119.900 3.000
2CF OB3 PB OB2 119.900 3.000
2CF OB3 PB OB4 108.200 3.000
2CF OB1 PB OB2 119.900 3.000
2CF OB1 PB OB4 108.200 3.000
2CF OB2 PB OB4 108.200 3.000
2CF PB OB4 PA 120.500 3.000
2CF OB4 PA O2A 108.200 3.000
2CF OB4 PA O3A 108.200 3.000
2CF OB4 PA O1A 102.600 3.000
2CF O2A PA O3A 119.900 3.000
2CF O2A PA O1A 108.200 3.000
2CF O3A PA O1A 108.200 3.000
2CF PA O1A C15 120.500 3.000
2CF O1A C15 H15 109.470 3.000
2CF O1A C15 H15A 109.470 3.000
2CF O1A C15 C1 109.470 3.000
2CF H15 C15 H15A 107.900 3.000
2CF H15 C15 C1 109.470 3.000
2CF H15A C15 C1 109.470 3.000
2CF C15 C1 F 120.000 3.000
2CF C15 C1 C2 120.000 3.000
2CF F C1 C2 120.000 3.000
2CF C1 C2 C4 120.000 3.000
2CF C1 C2 C3 120.000 3.000
2CF C4 C2 C3 120.000 3.000
2CF C2 C4 H4B 109.470 3.000
2CF C2 C4 H4A 109.470 3.000
2CF C2 C4 H4 109.470 3.000
2CF H4B C4 H4A 109.470 3.000
2CF H4B C4 H4 109.470 3.000
2CF H4A C4 H4 109.470 3.000
2CF C2 C3 H3 109.470 3.000
2CF C2 C3 H3A 109.470 3.000
2CF C2 C3 C5 109.470 3.000
2CF H3 C3 H3A 107.900 3.000
2CF H3 C3 C5 109.470 3.000
2CF H3A C3 C5 109.470 3.000
2CF C3 C5 H5 109.470 3.000
2CF C3 C5 H5A 109.470 3.000
2CF C3 C5 C6 109.470 3.000
2CF H5 C5 H5A 107.900 3.000
2CF H5 C5 C6 109.470 3.000
2CF H5A C5 C6 109.470 3.000
2CF C5 C6 H6 120.000 3.000
2CF C5 C6 C7 120.500 3.000
2CF H6 C6 C7 120.000 3.000
2CF C6 C7 C14 120.000 3.000
2CF C6 C7 C8 120.000 3.000
2CF C14 C7 C8 120.000 3.000
2CF C7 C14 H14B 109.470 3.000
2CF C7 C14 H14A 109.470 3.000
2CF C7 C14 H14 109.470 3.000
2CF H14B C14 H14A 109.470 3.000
2CF H14B C14 H14 109.470 3.000
2CF H14A C14 H14 109.470 3.000
2CF C7 C8 H8 109.470 3.000
2CF C7 C8 H8A 109.470 3.000
2CF C7 C8 C9 109.470 3.000
2CF H8 C8 H8A 107.900 3.000
2CF H8 C8 C9 109.470 3.000
2CF H8A C8 C9 109.470 3.000
2CF C8 C9 H9 109.470 3.000
2CF C8 C9 H9A 109.470 3.000
2CF C8 C9 C10 109.470 3.000
2CF H9 C9 H9A 107.900 3.000
2CF H9 C9 C10 109.470 3.000
2CF H9A C9 C10 109.470 3.000
2CF C9 C10 H10 120.000 3.000
2CF C9 C10 C11 120.500 3.000
2CF H10 C10 C11 120.000 3.000
2CF C10 C11 C13 120.000 3.000
2CF C10 C11 C12 120.000 3.000
2CF C13 C11 C12 120.000 3.000
2CF C11 C13 H13B 109.470 3.000
2CF C11 C13 H13A 109.470 3.000
2CF C11 C13 H13 109.470 3.000
2CF H13B C13 H13A 109.470 3.000
2CF H13B C13 H13 109.470 3.000
2CF H13A C13 H13 109.470 3.000
2CF C11 C12 H12B 109.470 3.000
2CF C11 C12 H12A 109.470 3.000
2CF C11 C12 H12 109.470 3.000
2CF H12B C12 H12A 109.470 3.000
2CF H12B C12 H12 109.470 3.000
2CF H12A C12 H12 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
2CF var_1 OB3 PB OB4 PA -160.039 20.000 1
2CF var_2 PB OB4 PA O1A 165.038 20.000 1
2CF var_3 OB4 PA O1A C15 -174.972 20.000 1
2CF var_4 PA O1A C15 C1 179.985 20.000 1
2CF var_5 O1A C15 C1 C2 115.947 20.000 3
2CF CONST_1 C15 C1 C2 C3 -5.853 0.000 0
2CF var_6 C1 C2 C4 H4 89.978 20.000 1
2CF var_7 C1 C2 C3 C5 93.751 20.000 3
2CF var_8 C2 C3 C5 C6 179.957 20.000 3
2CF var_9 C3 C5 C6 C7 -126.350 20.000 1
2CF CONST_2 C5 C6 C7 C8 173.657 0.000 0
2CF var_10 C6 C7 C14 H14 84.555 20.000 1
2CF var_11 C6 C7 C8 C9 94.957 20.000 3
2CF var_12 C7 C8 C9 C10 -179.972 20.000 3
2CF var_13 C8 C9 C10 C11 118.293 20.000 1
2CF CONST_3 C9 C10 C11 C12 -1.708 0.000 0
2CF var_14 C10 C11 C13 H13 -0.016 20.000 1
2CF var_15 C10 C11 C12 H12 84.754 20.000 1
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
2CF plan-1 C1 0.020
2CF plan-1 F 0.020
2CF plan-1 C2 0.020
2CF plan-1 C15 0.020
2CF plan-1 C3 0.020
2CF plan-1 C4 0.020
2CF plan-2 C6 0.020
2CF plan-2 C5 0.020
2CF plan-2 C7 0.020
2CF plan-2 H6 0.020
2CF plan-2 C8 0.020
2CF plan-2 C14 0.020
2CF plan-3 C10 0.020
2CF plan-3 C9 0.020
2CF plan-3 C11 0.020
2CF plan-3 H10 0.020
2CF plan-3 C12 0.020
2CF plan-3 C13 0.020
# ------------------------------------------------------
|
