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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
CF3 CF3 '9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANA' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CF3
#
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
CF3 F2 F F 0.000 0.000 0.000 0.000
CF3 C15 C CT 0.000 -0.890 -0.582 -0.910
CF3 F3 F F 0.000 -0.329 -0.557 -2.191
CF3 F1 F F 0.000 -1.141 -1.906 -0.535
CF3 C13 C C 0.000 -2.183 0.193 -0.913
CF3 O2 O O 0.000 -2.185 1.363 -1.210
CF3 C11 C CH2 0.000 -3.473 -0.493 -0.545
CF3 H111 H H 0.000 -3.400 -0.883 0.472
CF3 H112 H H 0.000 -3.656 -1.317 -1.238
CF3 C9 C CH2 0.000 -4.626 0.510 -0.627
CF3 H91 H H 0.000 -4.696 0.900 -1.645
CF3 H92 H H 0.000 -4.440 1.334 0.065
CF3 C7 C CH2 0.000 -5.935 -0.187 -0.254
CF3 H71 H H 0.000 -5.863 -0.577 0.763
CF3 H72 H H 0.000 -6.119 -1.011 -0.947
CF3 C6 C CH2 0.000 -7.088 0.817 -0.336
CF3 H61 H H 0.000 -7.159 1.207 -1.353
CF3 H62 H H 0.000 -6.903 1.640 0.356
CF3 C8 C CH2 0.000 -8.398 0.120 0.037
CF3 H81 H H 0.000 -8.325 -0.270 1.054
CF3 H82 H H 0.000 -8.581 -0.704 -0.655
CF3 C10 C CH2 0.000 -9.551 1.123 -0.045
CF3 H101 H H 0.000 -9.621 1.513 -1.062
CF3 H102 H H 0.000 -9.365 1.947 0.647
CF3 C12 C C 0.000 -10.841 0.437 0.323
CF3 O1 O O 0.000 -10.839 -0.738 0.621
CF3 N1 N NH1 0.000 -11.996 1.130 0.320
CF3 HN1 H H 0.000 -11.988 2.126 0.152
CF3 C14 C CR6 0.000 -13.209 0.469 0.549
CF3 C4 C CR16 0.000 -13.383 -0.837 0.112
CF3 H4 H H 0.000 -12.580 -1.346 -0.407
CF3 C5 C CR16 0.000 -14.239 1.117 1.219
CF3 H5 H H 0.000 -14.103 2.133 1.568
CF3 C3 C CR16 0.000 -15.436 0.464 1.438
CF3 H3 H H 0.000 -16.243 0.972 1.952
CF3 C1 C CR16 0.000 -15.606 -0.837 1.001
CF3 H1 H H 0.000 -16.544 -1.349 1.178
CF3 C2 C CR16 0.000 -14.580 -1.486 0.339
CF3 H2 H H 0.000 -14.716 -2.505 -0.001
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
CF3 F2 n/a C15 START
CF3 C15 F2 C13 .
CF3 F3 C15 . .
CF3 F1 C15 . .
CF3 C13 C15 C11 .
CF3 O2 C13 . .
CF3 C11 C13 C9 .
CF3 H111 C11 . .
CF3 H112 C11 . .
CF3 C9 C11 C7 .
CF3 H91 C9 . .
CF3 H92 C9 . .
CF3 C7 C9 C6 .
CF3 H71 C7 . .
CF3 H72 C7 . .
CF3 C6 C7 C8 .
CF3 H61 C6 . .
CF3 H62 C6 . .
CF3 C8 C6 C10 .
CF3 H81 C8 . .
CF3 H82 C8 . .
CF3 C10 C8 C12 .
CF3 H101 C10 . .
CF3 H102 C10 . .
CF3 C12 C10 N1 .
CF3 O1 C12 . .
CF3 N1 C12 C14 .
CF3 HN1 N1 . .
CF3 C14 N1 C5 .
CF3 C4 C14 H4 .
CF3 H4 C4 . .
CF3 C5 C14 C3 .
CF3 H5 C5 . .
CF3 C3 C5 C1 .
CF3 H3 C3 . .
CF3 C1 C3 C2 .
CF3 H1 C1 . .
CF3 C2 C1 H2 .
CF3 H2 C2 . END
CF3 C4 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
CF3 C4 C2 single 1.390 0.020
CF3 C4 C14 double 1.390 0.020
CF3 H4 C4 single 1.083 0.020
CF3 C2 C1 double 1.390 0.020
CF3 H2 C2 single 1.083 0.020
CF3 C1 C3 single 1.390 0.020
CF3 H1 C1 single 1.083 0.020
CF3 C3 C5 double 1.390 0.020
CF3 H3 C3 single 1.083 0.020
CF3 C5 C14 single 1.390 0.020
CF3 H5 C5 single 1.083 0.020
CF3 C14 N1 single 1.350 0.020
CF3 N1 C12 single 1.330 0.020
CF3 HN1 N1 single 1.010 0.020
CF3 O1 C12 double 1.220 0.020
CF3 C12 C10 single 1.510 0.020
CF3 C10 C8 single 1.524 0.020
CF3 H101 C10 single 1.092 0.020
CF3 H102 C10 single 1.092 0.020
CF3 C8 C6 single 1.524 0.020
CF3 H81 C8 single 1.092 0.020
CF3 H82 C8 single 1.092 0.020
CF3 C6 C7 single 1.524 0.020
CF3 H61 C6 single 1.092 0.020
CF3 H62 C6 single 1.092 0.020
CF3 C7 C9 single 1.524 0.020
CF3 H71 C7 single 1.092 0.020
CF3 H72 C7 single 1.092 0.020
CF3 C9 C11 single 1.524 0.020
CF3 H91 C9 single 1.092 0.020
CF3 H92 C9 single 1.092 0.020
CF3 C11 C13 single 1.510 0.020
CF3 H111 C11 single 1.092 0.020
CF3 H112 C11 single 1.092 0.020
CF3 O2 C13 double 1.220 0.020
CF3 C13 C15 single 1.507 0.020
CF3 F3 C15 single 1.320 0.020
CF3 F1 C15 single 1.320 0.020
CF3 C15 F2 single 1.320 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
CF3 F2 C15 F3 109.470 3.000
CF3 F2 C15 F1 109.470 3.000
CF3 F2 C15 C13 109.470 3.000
CF3 F3 C15 F1 109.470 3.000
CF3 F3 C15 C13 109.470 3.000
CF3 F1 C15 C13 109.470 3.000
CF3 C15 C13 O2 120.500 3.000
CF3 C15 C13 C11 120.000 3.000
CF3 O2 C13 C11 120.500 3.000
CF3 C13 C11 H111 109.470 3.000
CF3 C13 C11 H112 109.470 3.000
CF3 C13 C11 C9 109.470 3.000
CF3 H111 C11 H112 107.900 3.000
CF3 H111 C11 C9 109.470 3.000
CF3 H112 C11 C9 109.470 3.000
CF3 C11 C9 H91 109.470 3.000
CF3 C11 C9 H92 109.470 3.000
CF3 C11 C9 C7 111.000 3.000
CF3 H91 C9 H92 107.900 3.000
CF3 H91 C9 C7 109.470 3.000
CF3 H92 C9 C7 109.470 3.000
CF3 C9 C7 H71 109.470 3.000
CF3 C9 C7 H72 109.470 3.000
CF3 C9 C7 C6 111.000 3.000
CF3 H71 C7 H72 107.900 3.000
CF3 H71 C7 C6 109.470 3.000
CF3 H72 C7 C6 109.470 3.000
CF3 C7 C6 H61 109.470 3.000
CF3 C7 C6 H62 109.470 3.000
CF3 C7 C6 C8 111.000 3.000
CF3 H61 C6 H62 107.900 3.000
CF3 H61 C6 C8 109.470 3.000
CF3 H62 C6 C8 109.470 3.000
CF3 C6 C8 H81 109.470 3.000
CF3 C6 C8 H82 109.470 3.000
CF3 C6 C8 C10 111.000 3.000
CF3 H81 C8 H82 107.900 3.000
CF3 H81 C8 C10 109.470 3.000
CF3 H82 C8 C10 109.470 3.000
CF3 C8 C10 H101 109.470 3.000
CF3 C8 C10 H102 109.470 3.000
CF3 C8 C10 C12 109.470 3.000
CF3 H101 C10 H102 107.900 3.000
CF3 H101 C10 C12 109.470 3.000
CF3 H102 C10 C12 109.470 3.000
CF3 C10 C12 O1 120.500 3.000
CF3 C10 C12 N1 116.500 3.000
CF3 O1 C12 N1 123.000 3.000
CF3 C12 N1 HN1 120.000 3.000
CF3 C12 N1 C14 120.000 3.000
CF3 HN1 N1 C14 120.000 3.000
CF3 N1 C14 C4 120.000 3.000
CF3 N1 C14 C5 120.000 3.000
CF3 C4 C14 C5 120.000 3.000
CF3 C14 C4 H4 120.000 3.000
CF3 C14 C4 C2 120.000 3.000
CF3 H4 C4 C2 120.000 3.000
CF3 C14 C5 H5 120.000 3.000
CF3 C14 C5 C3 120.000 3.000
CF3 H5 C5 C3 120.000 3.000
CF3 C5 C3 H3 120.000 3.000
CF3 C5 C3 C1 120.000 3.000
CF3 H3 C3 C1 120.000 3.000
CF3 C3 C1 H1 120.000 3.000
CF3 C3 C1 C2 120.000 3.000
CF3 H1 C1 C2 120.000 3.000
CF3 C1 C2 H2 120.000 3.000
CF3 C1 C2 C4 120.000 3.000
CF3 H2 C2 C4 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
CF3 var_1 F2 C15 C13 C11 -120.025 20.000 1
CF3 var_2 C15 C13 C11 C9 -179.996 20.000 3
CF3 var_3 C13 C11 C9 C7 179.998 20.000 3
CF3 var_4 C11 C9 C7 C6 180.000 20.000 3
CF3 var_5 C9 C7 C6 C8 180.000 20.000 3
CF3 var_6 C7 C6 C8 C10 180.000 20.000 3
CF3 var_7 C6 C8 C10 C12 -179.998 20.000 3
CF3 var_8 C8 C10 C12 N1 -179.997 20.000 3
CF3 CONST_1 C10 C12 N1 C14 180.000 0.000 0
CF3 var_9 C12 N1 C14 C5 146.426 20.000 1
CF3 CONST_2 N1 C14 C4 C2 180.000 0.000 0
CF3 CONST_3 C14 C4 C2 C1 0.000 0.000 0
CF3 CONST_4 N1 C14 C5 C3 180.000 0.000 0
CF3 CONST_5 C14 C5 C3 C1 0.000 0.000 0
CF3 CONST_6 C5 C3 C1 C2 0.000 0.000 0
CF3 CONST_7 C3 C1 C2 C4 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
CF3 chir_01 C15 C13 F3 F1 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
CF3 plan-1 C4 0.020
CF3 plan-1 C2 0.020
CF3 plan-1 C14 0.020
CF3 plan-1 H4 0.020
CF3 plan-1 C1 0.020
CF3 plan-1 C3 0.020
CF3 plan-1 C5 0.020
CF3 plan-1 H2 0.020
CF3 plan-1 H1 0.020
CF3 plan-1 H3 0.020
CF3 plan-1 H5 0.020
CF3 plan-1 N1 0.020
CF3 plan-1 HN1 0.020
CF3 plan-2 N1 0.020
CF3 plan-2 C14 0.020
CF3 plan-2 C12 0.020
CF3 plan-2 HN1 0.020
CF3 plan-3 C12 0.020
CF3 plan-3 N1 0.020
CF3 plan-3 O1 0.020
CF3 plan-3 C10 0.020
CF3 plan-3 HN1 0.020
CF3 plan-4 C13 0.020
CF3 plan-4 C11 0.020
CF3 plan-4 O2 0.020
CF3 plan-4 C15 0.020
# ------------------------------------------------------
|
