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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
RFX RFX '(3R)-N-methyl-3-phenyl-3-[4-(trifluo' non-polymer 40 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RFX
#
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
RFX F13 F F 0.000 0.000 0.000 0.000
RFX C12 C CT 0.000 -1.015 0.711 -0.648
RFX F14 F F 0.000 -0.900 2.071 -0.341
RFX F15 F F 0.000 -0.900 0.534 -2.031
RFX C9 C CR6 0.000 -2.358 0.204 -0.187
RFX C8 C CR16 0.000 -2.499 -0.313 1.087
RFX H8 H H 0.000 -1.645 -0.358 1.751
RFX C7 C CR16 0.000 -3.730 -0.773 1.514
RFX H7 H H 0.000 -3.842 -1.171 2.515
RFX C6 C CR6 0.000 -4.822 -0.726 0.658
RFX C11 C CR16 0.000 -4.675 -0.212 -0.622
RFX H11 H H 0.000 -5.525 -0.173 -1.291
RFX C10 C CR16 0.000 -3.444 0.252 -1.042
RFX H10 H H 0.000 -3.329 0.654 -2.041
RFX O5 O O2 0.000 -6.032 -1.184 1.074
RFX C3 C CH1 0.000 -7.124 -1.050 0.162
RFX H3 H H 0.000 -6.741 -1.029 -0.868
RFX C2 C CH2 0.000 -7.875 0.251 0.453
RFX H2 H H 0.000 -8.180 0.268 1.502
RFX H2A H H 0.000 -8.761 0.309 -0.183
RFX C1 C CH2 0.000 -6.960 1.444 0.166
RFX H1 H H 0.000 -6.655 1.424 -0.882
RFX H1A H H 0.000 -6.074 1.383 0.803
RFX N4 N NH1 0.000 -7.681 2.692 0.446
RFX H171 H H 0.000 -8.634 2.741 0.776
RFX C22 C CH3 0.000 -6.832 3.861 0.181
RFX H181 H H 0.000 -7.372 4.750 0.388
RFX H22A H H 0.000 -5.970 3.824 0.797
RFX H22 H H 0.000 -6.534 3.863 -0.837
RFX C16 C CR6 0.000 -8.061 -2.218 0.326
RFX C17 C CR16 0.000 -8.637 -2.803 -0.786
RFX H17 H H 0.000 -8.417 -2.420 -1.775
RFX C18 C CR16 0.000 -9.494 -3.878 -0.636
RFX H18 H H 0.000 -9.939 -4.341 -1.508
RFX C19 C CR16 0.000 -9.781 -4.362 0.627
RFX H19 H H 0.000 -10.454 -5.202 0.744
RFX C20 C CR16 0.000 -9.209 -3.773 1.739
RFX H20 H H 0.000 -9.434 -4.152 2.728
RFX C21 C CR16 0.000 -8.350 -2.702 1.589
RFX H21 H H 0.000 -7.903 -2.240 2.460
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
RFX F13 n/a C12 START
RFX C12 F13 C9 .
RFX F14 C12 . .
RFX F15 C12 . .
RFX C9 C12 C8 .
RFX C8 C9 C7 .
RFX H8 C8 . .
RFX C7 C8 C6 .
RFX H7 C7 . .
RFX C6 C7 O5 .
RFX C11 C6 C10 .
RFX H11 C11 . .
RFX C10 C11 H10 .
RFX H10 C10 . .
RFX O5 C6 C3 .
RFX C3 O5 C16 .
RFX H3 C3 . .
RFX C2 C3 C1 .
RFX H2 C2 . .
RFX H2A C2 . .
RFX C1 C2 N4 .
RFX H1 C1 . .
RFX H1A C1 . .
RFX N4 C1 C22 .
RFX H171 N4 . .
RFX C22 N4 H22 .
RFX H181 C22 . .
RFX H22A C22 . .
RFX H22 C22 . .
RFX C16 C3 C17 .
RFX C17 C16 C18 .
RFX H17 C17 . .
RFX C18 C17 C19 .
RFX H18 C18 . .
RFX C19 C18 C20 .
RFX H19 C19 . .
RFX C20 C19 C21 .
RFX H20 C20 . .
RFX C21 C20 H21 .
RFX H21 C21 . END
RFX C9 C10 . ADD
RFX C16 C21 . 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
RFX F14 C12 single 1.320 0.020
RFX F15 C12 single 1.320 0.020
RFX C9 C12 single 1.500 0.020
RFX C12 F13 single 1.320 0.020
RFX C9 C10 single 1.390 0.020
RFX C10 C11 double 1.390 0.020
RFX H10 C10 single 1.083 0.020
RFX H11 C11 single 1.083 0.020
RFX C11 C6 single 1.390 0.020
RFX O5 C6 single 1.370 0.020
RFX C6 C7 double 1.390 0.020
RFX H7 C7 single 1.083 0.020
RFX C8 C9 double 1.390 0.020
RFX C7 C8 single 1.390 0.020
RFX H8 C8 single 1.083 0.020
RFX C3 O5 single 1.426 0.020
RFX C16 C3 single 1.480 0.020
RFX C2 C3 single 1.524 0.020
RFX H3 C3 single 1.099 0.020
RFX H2 C2 single 1.092 0.020
RFX H2A C2 single 1.092 0.020
RFX C1 C2 single 1.524 0.020
RFX N4 C1 single 1.450 0.020
RFX H1 C1 single 1.092 0.020
RFX H1A C1 single 1.092 0.020
RFX C22 N4 single 1.450 0.020
RFX H22 C22 single 1.059 0.020
RFX H22A C22 single 1.059 0.020
RFX C17 C16 single 1.390 0.020
RFX C16 C21 double 1.390 0.020
RFX C21 C20 single 1.390 0.020
RFX H21 C21 single 1.083 0.020
RFX C20 C19 double 1.390 0.020
RFX H20 C20 single 1.083 0.020
RFX C19 C18 single 1.390 0.020
RFX H19 C19 single 1.083 0.020
RFX H18 C18 single 1.083 0.020
RFX C18 C17 double 1.390 0.020
RFX H17 C17 single 1.083 0.020
RFX H171 N4 single 1.010 0.020
RFX H181 C22 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
RFX F13 C12 F14 109.470 3.000
RFX F13 C12 F15 109.470 3.000
RFX F13 C12 C9 109.470 3.000
RFX F14 C12 F15 109.470 3.000
RFX F14 C12 C9 109.470 3.000
RFX F15 C12 C9 109.470 3.000
RFX C12 C9 C8 120.000 3.000
RFX C12 C9 C10 120.000 3.000
RFX C8 C9 C10 120.000 3.000
RFX C9 C8 H8 120.000 3.000
RFX C9 C8 C7 120.000 3.000
RFX H8 C8 C7 120.000 3.000
RFX C8 C7 H7 120.000 3.000
RFX C8 C7 C6 120.000 3.000
RFX H7 C7 C6 120.000 3.000
RFX C7 C6 C11 120.000 3.000
RFX C7 C6 O5 120.000 3.000
RFX C11 C6 O5 120.000 3.000
RFX C6 C11 H11 120.000 3.000
RFX C6 C11 C10 120.000 3.000
RFX H11 C11 C10 120.000 3.000
RFX C11 C10 H10 120.000 3.000
RFX C11 C10 C9 120.000 3.000
RFX H10 C10 C9 120.000 3.000
RFX C6 O5 C3 120.000 3.000
RFX O5 C3 H3 109.470 3.000
RFX O5 C3 C2 109.470 3.000
RFX O5 C3 C16 109.470 3.000
RFX H3 C3 C2 108.340 3.000
RFX H3 C3 C16 109.470 3.000
RFX C2 C3 C16 109.470 3.000
RFX C3 C2 H2 109.470 3.000
RFX C3 C2 H2A 109.470 3.000
RFX C3 C2 C1 111.000 3.000
RFX H2 C2 H2A 107.900 3.000
RFX H2 C2 C1 109.470 3.000
RFX H2A C2 C1 109.470 3.000
RFX C2 C1 H1 109.470 3.000
RFX C2 C1 H1A 109.470 3.000
RFX C2 C1 N4 112.000 3.000
RFX H1 C1 H1A 107.900 3.000
RFX H1 C1 N4 109.470 3.000
RFX H1A C1 N4 109.470 3.000
RFX C1 N4 H171 118.500 3.000
RFX C1 N4 C22 120.000 3.000
RFX H171 N4 C22 118.500 3.000
RFX N4 C22 H181 109.470 3.000
RFX N4 C22 H22A 109.470 3.000
RFX N4 C22 H22 109.470 3.000
RFX H181 C22 H22A 109.470 3.000
RFX H181 C22 H22 109.470 3.000
RFX H22A C22 H22 109.470 3.000
RFX C3 C16 C17 120.000 3.000
RFX C3 C16 C21 120.000 3.000
RFX C17 C16 C21 120.000 3.000
RFX C16 C17 H17 120.000 3.000
RFX C16 C17 C18 120.000 3.000
RFX H17 C17 C18 120.000 3.000
RFX C17 C18 H18 120.000 3.000
RFX C17 C18 C19 120.000 3.000
RFX H18 C18 C19 120.000 3.000
RFX C18 C19 H19 120.000 3.000
RFX C18 C19 C20 120.000 3.000
RFX H19 C19 C20 120.000 3.000
RFX C19 C20 H20 120.000 3.000
RFX C19 C20 C21 120.000 3.000
RFX H20 C20 C21 120.000 3.000
RFX C20 C21 H21 120.000 3.000
RFX C20 C21 C16 120.000 3.000
RFX H21 C21 C16 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
RFX var_1 F13 C12 C9 C8 29.706 20.000 1
RFX CONST_1 C12 C9 C10 C11 180.000 0.000 0
RFX CONST_2 C12 C9 C8 C7 180.000 0.000 0
RFX CONST_3 C9 C8 C7 C6 0.000 0.000 0
RFX CONST_4 C8 C7 C6 O5 180.000 0.000 0
RFX CONST_5 C7 C6 C11 C10 0.000 0.000 0
RFX CONST_6 C6 C11 C10 C9 0.000 0.000 0
RFX var_2 C7 C6 O5 C3 177.308 20.000 1
RFX var_3 C6 O5 C3 C16 146.056 20.000 1
RFX var_4 O5 C3 C2 C1 65.019 20.000 3
RFX var_5 C3 C2 C1 N4 179.993 20.000 3
RFX var_6 C2 C1 N4 C22 -179.978 20.000 3
RFX var_7 C1 N4 C22 H22 59.973 20.000 1
RFX var_8 O5 C3 C16 C17 -140.016 20.000 1
RFX CONST_7 C3 C16 C21 C20 180.000 0.000 0
RFX CONST_8 C3 C16 C17 C18 180.000 0.000 0
RFX CONST_9 C16 C17 C18 C19 0.000 0.000 0
RFX CONST_10 C17 C18 C19 C20 0.000 0.000 0
RFX CONST_11 C18 C19 C20 C21 0.000 0.000 0
RFX CONST_12 C19 C20 C21 C16 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
RFX chir_01 C12 F14 F15 F13 negativ
RFX chir_02 C3 O5 C2 C16 positiv
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
RFX plan-1 C9 0.020
RFX plan-1 C12 0.020
RFX plan-1 C10 0.020
RFX plan-1 C8 0.020
RFX plan-1 C11 0.020
RFX plan-1 C6 0.020
RFX plan-1 C7 0.020
RFX plan-1 H10 0.020
RFX plan-1 H11 0.020
RFX plan-1 O5 0.020
RFX plan-1 H7 0.020
RFX plan-1 H8 0.020
RFX plan-2 N4 0.020
RFX plan-2 C1 0.020
RFX plan-2 C22 0.020
RFX plan-2 H171 0.020
RFX plan-3 C16 0.020
RFX plan-3 C3 0.020
RFX plan-3 C21 0.020
RFX plan-3 C17 0.020
RFX plan-3 C20 0.020
RFX plan-3 C19 0.020
RFX plan-3 C18 0.020
RFX plan-3 H21 0.020
RFX plan-3 H20 0.020
RFX plan-3 H19 0.020
RFX plan-3 H18 0.020
RFX plan-3 H17 0.020
# ------------------------------------------------------
|
