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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
RF2 RF2 '3-(4-fluorophenyl)-5-phenyl-4H-1,2,4' non-polymer 28 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RF2
#
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
RF2 F F F 0.000 0.000 0.000 0.000
RF2 C4 C CR6 0.000 -1.338 0.182 0.000
RF2 C5 C CR16 0.000 -1.860 1.467 -0.001
RF2 H5 H H 0.000 -1.195 2.321 -0.002
RF2 C3 C CR16 0.000 -2.184 -0.915 0.003
RF2 H3 H H 0.000 -1.771 -1.916 0.005
RF2 C8 C CR16 0.000 -3.552 -0.735 0.003
RF2 H8 H H 0.000 -4.212 -1.593 0.005
RF2 C7 C CR6 0.000 -4.083 0.556 0.001
RF2 C6 C CR16 0.000 -3.227 1.658 0.000
RF2 H6 H H 0.000 -3.634 2.661 -0.001
RF2 C2 C CR5 0.000 -5.548 0.755 0.002
RF2 N2 N NRD5 0.000 -6.179 1.909 0.005
RF2 N1 N NRD5 0.000 -7.450 1.715 0.003
RF2 C1 C CR5 0.000 -7.706 0.425 0.002
RF2 N3 N NR15 0.000 -6.502 -0.227 0.002
RF2 HN3 H H 0.000 -6.344 -1.255 0.003
RF2 C9 C CR6 0.000 -9.045 -0.203 -0.001
RF2 C14 C CR16 0.000 -10.192 0.591 -0.001
RF2 H14 H H 0.000 -10.104 1.671 0.005
RF2 C13 C CR16 0.000 -11.438 -0.001 -0.010
RF2 H13 H H 0.000 -12.329 0.615 -0.020
RF2 C12 C CR16 0.000 -11.551 -1.380 -0.006
RF2 H12 H H 0.000 -12.532 -1.840 -0.008
RF2 C11 C CR16 0.000 -10.418 -2.174 0.000
RF2 H11 H H 0.000 -10.513 -3.252 0.004
RF2 C10 C CR16 0.000 -9.166 -1.594 0.003
RF2 H10 H H 0.000 -8.280 -2.216 0.008
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
RF2 F n/a C4 START
RF2 C4 F C3 .
RF2 C5 C4 H5 .
RF2 H5 C5 . .
RF2 C3 C4 C8 .
RF2 H3 C3 . .
RF2 C8 C3 C7 .
RF2 H8 C8 . .
RF2 C7 C8 C2 .
RF2 C6 C7 H6 .
RF2 H6 C6 . .
RF2 C2 C7 N2 .
RF2 N2 C2 N1 .
RF2 N1 N2 C1 .
RF2 C1 N1 C9 .
RF2 N3 C1 HN3 .
RF2 HN3 N3 . .
RF2 C9 C1 C14 .
RF2 C14 C9 C13 .
RF2 H14 C14 . .
RF2 C13 C14 C12 .
RF2 H13 C13 . .
RF2 C12 C13 C11 .
RF2 H12 C12 . .
RF2 C11 C12 C10 .
RF2 H11 C11 . .
RF2 C10 C11 H10 .
RF2 H10 C10 . END
RF2 C6 C5 . ADD
RF2 C2 N3 . ADD
RF2 C9 C10 . 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
RF2 C6 C7 double 1.390 0.020
RF2 C6 C5 single 1.390 0.020
RF2 H6 C6 single 1.083 0.020
RF2 C5 C4 double 1.390 0.020
RF2 H5 C5 single 1.083 0.020
RF2 C3 C4 single 1.390 0.020
RF2 C4 F single 1.345 0.020
RF2 C8 C3 double 1.390 0.020
RF2 H3 C3 single 1.083 0.020
RF2 C7 C8 single 1.390 0.020
RF2 H8 C8 single 1.083 0.020
RF2 C2 C7 single 1.490 0.020
RF2 N2 C2 double 1.350 0.020
RF2 C2 N3 single 1.340 0.020
RF2 N3 C1 single 1.340 0.020
RF2 N1 N2 single 1.404 0.020
RF2 C1 N1 double 1.350 0.020
RF2 C9 C1 single 1.490 0.020
RF2 C9 C10 double 1.390 0.020
RF2 C14 C9 single 1.390 0.020
RF2 C10 C11 single 1.390 0.020
RF2 H10 C10 single 1.083 0.020
RF2 C11 C12 double 1.390 0.020
RF2 H11 C11 single 1.083 0.020
RF2 C12 C13 single 1.390 0.020
RF2 H12 C12 single 1.083 0.020
RF2 C13 C14 double 1.390 0.020
RF2 H13 C13 single 1.083 0.020
RF2 H14 C14 single 1.083 0.020
RF2 HN3 N3 single 1.040 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
RF2 F C4 C5 120.000 3.000
RF2 F C4 C3 120.000 3.000
RF2 C5 C4 C3 120.000 3.000
RF2 C4 C5 H5 120.000 3.000
RF2 C4 C5 C6 120.000 3.000
RF2 H5 C5 C6 120.000 3.000
RF2 C4 C3 H3 120.000 3.000
RF2 C4 C3 C8 120.000 3.000
RF2 H3 C3 C8 120.000 3.000
RF2 C3 C8 H8 120.000 3.000
RF2 C3 C8 C7 120.000 3.000
RF2 H8 C8 C7 120.000 3.000
RF2 C8 C7 C6 120.000 3.000
RF2 C8 C7 C2 120.000 3.000
RF2 C6 C7 C2 120.000 3.000
RF2 C7 C6 H6 120.000 3.000
RF2 C7 C6 C5 120.000 3.000
RF2 H6 C6 C5 120.000 3.000
RF2 C7 C2 N2 126.000 3.000
RF2 C7 C2 N3 108.000 3.000
RF2 N2 C2 N3 108.000 3.000
RF2 C2 N2 N1 108.000 3.000
RF2 N2 N1 C1 108.000 3.000
RF2 N1 C1 N3 108.000 3.000
RF2 N1 C1 C9 126.000 3.000
RF2 N3 C1 C9 108.000 3.000
RF2 C1 N3 HN3 126.000 3.000
RF2 C1 N3 C2 108.000 3.000
RF2 HN3 N3 C2 126.000 3.000
RF2 C1 C9 C14 120.000 3.000
RF2 C1 C9 C10 120.000 3.000
RF2 C14 C9 C10 120.000 3.000
RF2 C9 C14 H14 120.000 3.000
RF2 C9 C14 C13 120.000 3.000
RF2 H14 C14 C13 120.000 3.000
RF2 C14 C13 H13 120.000 3.000
RF2 C14 C13 C12 120.000 3.000
RF2 H13 C13 C12 120.000 3.000
RF2 C13 C12 H12 120.000 3.000
RF2 C13 C12 C11 120.000 3.000
RF2 H12 C12 C11 120.000 3.000
RF2 C12 C11 H11 120.000 3.000
RF2 C12 C11 C10 120.000 3.000
RF2 H11 C11 C10 120.000 3.000
RF2 C11 C10 H10 120.000 3.000
RF2 C11 C10 C9 120.000 3.000
RF2 H10 C10 C9 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
RF2 CONST_1 F C4 C5 C6 180.000 0.000 0
RF2 CONST_2 F C4 C3 C8 180.000 0.000 0
RF2 CONST_3 C4 C3 C8 C7 0.000 0.000 0
RF2 CONST_4 C3 C8 C7 C2 180.000 0.000 0
RF2 CONST_5 C8 C7 C6 C5 0.000 0.000 0
RF2 CONST_6 C7 C6 C5 C4 0.000 0.000 0
RF2 var_1 C8 C7 C2 N2 179.695 20.000 1
RF2 CONST_7 C7 C2 N3 C1 180.000 0.000 0
RF2 CONST_8 C7 C2 N2 N1 180.000 0.000 0
RF2 CONST_9 C2 N2 N1 C1 0.000 0.000 0
RF2 CONST_10 N2 N1 C1 C9 180.000 0.000 0
RF2 CONST_11 N1 C1 N3 C2 0.000 0.000 0
RF2 var_2 N1 C1 C9 C14 -0.048 20.000 1
RF2 CONST_12 C1 C9 C10 C11 180.000 0.000 0
RF2 CONST_13 C1 C9 C14 C13 180.000 0.000 0
RF2 CONST_14 C9 C14 C13 C12 0.000 0.000 0
RF2 CONST_15 C14 C13 C12 C11 0.000 0.000 0
RF2 CONST_16 C13 C12 C11 C10 0.000 0.000 0
RF2 CONST_17 C12 C11 C10 C9 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
RF2 plan-1 C6 0.020
RF2 plan-1 C5 0.020
RF2 plan-1 C7 0.020
RF2 plan-1 H6 0.020
RF2 plan-1 C4 0.020
RF2 plan-1 C3 0.020
RF2 plan-1 C8 0.020
RF2 plan-1 H5 0.020
RF2 plan-1 F 0.020
RF2 plan-1 H3 0.020
RF2 plan-1 H8 0.020
RF2 plan-1 C2 0.020
RF2 plan-2 C2 0.020
RF2 plan-2 C7 0.020
RF2 plan-2 N3 0.020
RF2 plan-2 N2 0.020
RF2 plan-2 N1 0.020
RF2 plan-2 C1 0.020
RF2 plan-2 HN3 0.020
RF2 plan-2 C9 0.020
RF2 plan-3 C9 0.020
RF2 plan-3 C1 0.020
RF2 plan-3 C10 0.020
RF2 plan-3 C14 0.020
RF2 plan-3 C11 0.020
RF2 plan-3 C12 0.020
RF2 plan-3 C13 0.020
RF2 plan-3 H10 0.020
RF2 plan-3 H11 0.020
RF2 plan-3 H12 0.020
RF2 plan-3 H13 0.020
RF2 plan-3 H14 0.020
# ------------------------------------------------------
|
