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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
24B 24B '(2,4-DIFLUOROPHENYL)METHANOL ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24B
#
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
24B F4 F F 0.000 0.000 0.000 0.000
24B C4 C CR6 0.000 -1.279 0.000 0.439
24B C3 C CR16 0.000 -2.321 0.002 -0.469
24B H3 H H 0.000 -2.114 0.007 -1.532
24B C2 C CR6 0.000 -3.630 -0.003 -0.018
24B F2 F F 0.000 -4.650 -0.001 -0.905
24B C5 C CR16 0.000 -1.544 -0.001 1.798
24B H5 H H 0.000 -0.727 -0.002 2.509
24B C6 C CR16 0.000 -2.850 -0.001 2.246
24B H6 H H 0.000 -3.057 -0.003 3.309
24B C1 C CR6 0.000 -3.893 0.001 1.340
24B C7 C CH2 0.000 -5.318 0.002 1.832
24B H71 H H 0.000 -5.830 -0.888 1.461
24B H72 H H 0.000 -5.828 0.894 1.463
24B O1 O OH1 0.000 -5.329 0.000 3.260
24B HO1 H H 0.000 -6.244 0.000 3.574
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
24B F4 n/a C4 START
24B C4 F4 C5 .
24B C3 C4 C2 .
24B H3 C3 . .
24B C2 C3 F2 .
24B F2 C2 . .
24B C5 C4 C6 .
24B H5 C5 . .
24B C6 C5 C1 .
24B H6 C6 . .
24B C1 C6 C7 .
24B C7 C1 O1 .
24B H71 C7 . .
24B H72 C7 . .
24B O1 C7 HO1 .
24B HO1 O1 . END
24B 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
24B F2 C2 single 1.345 0.020
24B C4 F4 single 1.345 0.020
24B O1 C7 single 1.432 0.020
24B HO1 O1 single 0.967 0.020
24B C1 C2 double 1.487 0.020
24B C1 C6 single 1.390 0.020
24B C7 C1 single 1.511 0.020
24B C2 C3 single 1.390 0.020
24B C3 C4 double 1.390 0.020
24B H3 C3 single 1.083 0.020
24B C5 C4 single 1.390 0.020
24B C6 C5 double 1.390 0.020
24B H5 C5 single 1.083 0.020
24B H6 C6 single 1.083 0.020
24B H71 C7 single 1.092 0.020
24B H72 C7 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
24B F4 C4 C3 120.000 3.000
24B F4 C4 C5 120.000 3.000
24B C3 C4 C5 120.000 3.000
24B C4 C3 H3 120.000 3.000
24B C4 C3 C2 120.000 3.000
24B H3 C3 C2 120.000 3.000
24B C3 C2 F2 120.000 3.000
24B C3 C2 C1 120.000 3.000
24B F2 C2 C1 120.000 3.000
24B C4 C5 H5 120.000 3.000
24B C4 C5 C6 120.000 3.000
24B H5 C5 C6 120.000 3.000
24B C5 C6 H6 120.000 3.000
24B C5 C6 C1 120.000 3.000
24B H6 C6 C1 120.000 3.000
24B C6 C1 C7 120.000 3.000
24B C6 C1 C2 120.000 3.000
24B C7 C1 C2 120.000 3.000
24B C1 C7 H71 109.470 3.000
24B C1 C7 H72 109.470 3.000
24B C1 C7 O1 109.500 3.000
24B H71 C7 H72 107.900 3.000
24B H71 C7 O1 109.470 3.000
24B H72 C7 O1 109.470 3.000
24B C7 O1 HO1 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
24B CONST_1 F4 C4 C3 C2 180.000 0.000 0
24B CONST_2 C4 C3 C2 F2 180.000 0.000 0
24B CONST_3 F4 C4 C5 C6 180.000 0.000 0
24B CONST_4 C4 C5 C6 C1 0.000 0.000 0
24B CONST_5 C5 C6 C1 C7 180.000 0.000 0
24B CONST_6 C6 C1 C2 C3 0.000 0.000 0
24B var_1 C6 C1 C7 O1 -0.025 20.000 2
24B var_2 C1 C7 O1 HO1 -179.955 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
24B plan-1 C1 0.020
24B plan-1 C2 0.020
24B plan-1 C6 0.020
24B plan-1 C7 0.020
24B plan-1 C3 0.020
24B plan-1 C4 0.020
24B plan-1 C5 0.020
24B plan-1 F2 0.020
24B plan-1 H3 0.020
24B plan-1 F4 0.020
24B plan-1 H5 0.020
24B plan-1 H6 0.020
# ------------------------------------------------------
|
