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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
TFG TFG '2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-' non-polymer 45 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TFG
#
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
TFG F3 F F 0.000 0.000 0.000 0.000
TFG C6 C CT 0.000 -0.512 -1.066 0.573
TFG F1 F F 0.000 -1.325 -1.666 -0.291
TFG F2 F F 0.000 -1.149 -0.678 1.653
TFG C5 C CT 0.000 0.636 -1.994 0.971
TFG O2 O OH1 0.000 1.465 -1.338 1.950
TFG HB H H 0.000 1.694 -1.963 2.653
TFG O3 O OH1 0.000 1.484 -2.151 -0.210
TFG HA H H 0.000 1.323 -1.422 -0.829
TFG C1 C CR5 0.000 0.197 -3.406 1.464
TFG S1 S S2 0.000 1.185 -4.407 2.391
TFG C2 C CR15 0.000 -0.949 -4.082 1.234
TFG H2 H H 0.000 -1.764 -3.668 0.654
TFG C3 C CR15 0.000 -1.003 -5.324 1.788
TFG H3 H H 0.000 -1.850 -5.986 1.664
TFG C4 C CR5 0.000 0.081 -5.655 2.497
TFG C7 C C 0.000 0.435 -6.985 3.153
TFG O1 O O 0.000 1.629 -7.295 3.148
TFG N1 N N 0.000 -0.375 -7.927 3.617
TFG C10 C CH2 0.000 -1.826 -7.825 3.730
TFG H102 H H 0.000 -2.323 -8.416 2.958
TFG H101 H H 0.000 -2.154 -6.786 3.659
TFG C8 C CH2 0.000 0.288 -9.163 4.093
TFG H8C1 H H 0.000 1.351 -9.109 3.848
TFG H8C2 H H 0.000 -0.158 -10.020 3.584
TFG C9 C CH2 0.000 0.123 -9.318 5.572
TFG H9C1 H H 0.000 0.766 -8.602 6.087
TFG H9C2 H H 0.000 0.401 -10.332 5.865
TFG N2 N NR5 0.000 -1.276 -9.070 5.933
TFG C11 C CR5 0.000 -2.184 -8.385 5.119
TFG N3 N NRD5 0.000 -3.342 -8.341 5.775
TFG C12 C CR15 0.000 -3.215 -8.964 6.956
TFG H12 H H 0.000 -4.003 -9.089 7.688
TFG C19 C CR5 0.000 -1.963 -9.402 7.084
TFG C13 C CR6 0.000 -1.332 -10.131 8.094
TFG C14 C CR16 0.000 -2.063 -11.069 8.823
TFG H14 H H 0.000 -3.119 -11.206 8.625
TFG C18 C CR16 0.000 0.036 -9.975 8.346
TFG H18 H H 0.000 0.607 -9.257 7.771
TFG C17 C CR16 0.000 0.671 -10.733 9.328
TFG H17 H H 0.000 1.729 -10.604 9.521
TFG C16 C CR16 0.000 -0.073 -11.658 10.057
TFG H16 H H 0.000 0.408 -12.251 10.826
TFG C15 C CR16 0.000 -1.434 -11.825 9.802
TFG H15 H H 0.000 -2.003 -12.549 10.372
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
TFG F3 n/a C6 START
TFG C6 F3 C5 .
TFG F1 C6 . .
TFG F2 C6 . .
TFG C5 C6 C1 .
TFG O2 C5 HB .
TFG HB O2 . .
TFG O3 C5 HA .
TFG HA O3 . .
TFG C1 C5 C2 .
TFG S1 C1 . .
TFG C2 C1 C3 .
TFG H2 C2 . .
TFG C3 C2 C4 .
TFG H3 C3 . .
TFG C4 C3 C7 .
TFG C7 C4 N1 .
TFG O1 C7 . .
TFG N1 C7 C8 .
TFG C10 N1 H101 .
TFG H102 C10 . .
TFG H101 C10 . .
TFG C8 N1 C9 .
TFG H8C1 C8 . .
TFG H8C2 C8 . .
TFG C9 C8 N2 .
TFG H9C1 C9 . .
TFG H9C2 C9 . .
TFG N2 C9 C19 .
TFG C11 N2 N3 .
TFG N3 C11 C12 .
TFG C12 N3 H12 .
TFG H12 C12 . .
TFG C19 N2 C13 .
TFG C13 C19 C18 .
TFG C14 C13 H14 .
TFG H14 C14 . .
TFG C18 C13 C17 .
TFG H18 C18 . .
TFG C17 C18 C16 .
TFG H17 C17 . .
TFG C16 C17 C15 .
TFG H16 C16 . .
TFG C15 C16 H15 .
TFG H15 C15 . END
TFG C14 C15 . ADD
TFG C19 C12 . ADD
TFG C11 C10 . ADD
TFG C4 S1 . 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
TFG C14 C15 single 1.390 0.020
TFG C14 C13 double 1.390 0.020
TFG C15 C16 double 1.390 0.020
TFG C16 C17 single 1.390 0.020
TFG C17 C18 double 1.390 0.020
TFG C18 C13 single 1.390 0.020
TFG C13 C19 single 1.490 0.020
TFG C19 C12 double 1.387 0.020
TFG C19 N2 single 1.337 0.020
TFG C12 N3 single 1.350 0.020
TFG N3 C11 double 1.350 0.020
TFG C11 C10 single 1.510 0.020
TFG C11 N2 single 1.337 0.020
TFG C10 N1 single 1.455 0.020
TFG N2 C9 single 1.462 0.020
TFG C9 C8 single 1.524 0.020
TFG C8 N1 single 1.455 0.020
TFG N1 C7 single 1.330 0.020
TFG O1 C7 double 1.220 0.020
TFG C7 C4 single 1.490 0.020
TFG C4 S1 single 1.745 0.020
TFG C4 C3 double 1.387 0.020
TFG S1 C1 single 1.745 0.020
TFG C3 C2 single 1.380 0.020
TFG C2 C1 double 1.387 0.020
TFG C1 C5 single 1.500 0.020
TFG C5 C6 single 1.524 0.020
TFG O3 C5 single 1.432 0.020
TFG O2 C5 single 1.432 0.020
TFG F1 C6 single 1.320 0.020
TFG F2 C6 single 1.320 0.020
TFG C6 F3 single 1.320 0.020
TFG H14 C14 single 1.083 0.020
TFG H15 C15 single 1.083 0.020
TFG H16 C16 single 1.083 0.020
TFG H17 C17 single 1.083 0.020
TFG H18 C18 single 1.083 0.020
TFG H12 C12 single 1.083 0.020
TFG H101 C10 single 1.092 0.020
TFG H102 C10 single 1.092 0.020
TFG H9C1 C9 single 1.092 0.020
TFG H9C2 C9 single 1.092 0.020
TFG H8C1 C8 single 1.092 0.020
TFG H8C2 C8 single 1.092 0.020
TFG H3 C3 single 1.083 0.020
TFG H2 C2 single 1.083 0.020
TFG HA O3 single 0.967 0.020
TFG HB O2 single 0.967 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
TFG F3 C6 F1 109.470 3.000
TFG F3 C6 F2 109.470 3.000
TFG F3 C6 C5 109.470 3.000
TFG F1 C6 F2 109.470 3.000
TFG F1 C6 C5 109.470 3.000
TFG F2 C6 C5 109.470 3.000
TFG C6 C5 O2 109.470 3.000
TFG C6 C5 O3 109.470 3.000
TFG C6 C5 C1 109.470 3.000
TFG O2 C5 O3 109.470 3.000
TFG O2 C5 C1 109.500 3.000
TFG O3 C5 C1 109.500 3.000
TFG C5 O2 HB 109.470 3.000
TFG C5 O3 HA 109.470 3.000
TFG C5 C1 S1 108.000 3.000
TFG C5 C1 C2 108.000 3.000
TFG S1 C1 C2 108.000 3.000
TFG C1 S1 C4 95.277 3.000
TFG C1 C2 H2 126.000 3.000
TFG C1 C2 C3 108.000 3.000
TFG H2 C2 C3 126.000 3.000
TFG C2 C3 H3 126.000 3.000
TFG C2 C3 C4 108.000 3.000
TFG H3 C3 C4 126.000 3.000
TFG C3 C4 C7 126.000 3.000
TFG C3 C4 S1 108.000 3.000
TFG C7 C4 S1 108.000 3.000
TFG C4 C7 O1 120.500 3.000
TFG C4 C7 N1 120.000 3.000
TFG O1 C7 N1 123.000 3.000
TFG C7 N1 C10 127.000 3.000
TFG C7 N1 C8 127.000 3.000
TFG C10 N1 C8 120.000 3.000
TFG N1 C10 H102 109.470 3.000
TFG N1 C10 H101 109.470 3.000
TFG N1 C10 C11 109.500 3.000
TFG H102 C10 H101 107.900 3.000
TFG H102 C10 C11 109.470 3.000
TFG H101 C10 C11 109.470 3.000
TFG N1 C8 H8C1 109.470 3.000
TFG N1 C8 H8C2 109.470 3.000
TFG N1 C8 C9 105.000 3.000
TFG H8C1 C8 H8C2 107.900 3.000
TFG H8C1 C8 C9 109.470 3.000
TFG H8C2 C8 C9 109.470 3.000
TFG C8 C9 H9C1 109.470 3.000
TFG C8 C9 H9C2 109.470 3.000
TFG C8 C9 N2 109.500 3.000
TFG H9C1 C9 H9C2 107.900 3.000
TFG H9C1 C9 N2 109.500 3.000
TFG H9C2 C9 N2 109.500 3.000
TFG C9 N2 C11 126.000 3.000
TFG C9 N2 C19 126.000 3.000
TFG C11 N2 C19 108.000 3.000
TFG N2 C11 N3 108.000 3.000
TFG N2 C11 C10 126.000 3.000
TFG N3 C11 C10 126.000 3.000
TFG C11 N3 C12 108.000 3.000
TFG N3 C12 H12 126.000 3.000
TFG N3 C12 C19 108.000 3.000
TFG H12 C12 C19 126.000 3.000
TFG N2 C19 C13 126.000 3.000
TFG N2 C19 C12 108.000 3.000
TFG C13 C19 C12 126.000 3.000
TFG C19 C13 C14 120.000 3.000
TFG C19 C13 C18 120.000 3.000
TFG C14 C13 C18 120.000 3.000
TFG C13 C14 H14 120.000 3.000
TFG C13 C14 C15 120.000 3.000
TFG H14 C14 C15 120.000 3.000
TFG C13 C18 H18 120.000 3.000
TFG C13 C18 C17 120.000 3.000
TFG H18 C18 C17 120.000 3.000
TFG C18 C17 H17 120.000 3.000
TFG C18 C17 C16 120.000 3.000
TFG H17 C17 C16 120.000 3.000
TFG C17 C16 H16 120.000 3.000
TFG C17 C16 C15 120.000 3.000
TFG H16 C16 C15 120.000 3.000
TFG C16 C15 H15 120.000 3.000
TFG C16 C15 C14 120.000 3.000
TFG H15 C15 C14 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
TFG var_1 F3 C6 C5 C1 -170.934 20.000 1
TFG var_2 C6 C5 O2 HB 136.738 20.000 1
TFG var_3 C6 C5 O3 HA 20.085 20.000 1
TFG var_4 C6 C5 C1 C2 22.211 20.000 1
TFG CONST_1 C5 C1 S1 C4 180.000 0.000 0
TFG CONST_2 C5 C1 C2 C3 180.000 0.000 0
TFG CONST_3 C1 C2 C3 C4 0.000 0.000 0
TFG CONST_4 C2 C3 C4 C7 180.000 0.000 0
TFG CONST_5 C3 C4 S1 C1 0.000 0.000 0
TFG var_5 C3 C4 C7 N1 -28.195 20.000 1
TFG CONST_6 C4 C7 N1 C8 180.000 0.000 0
TFG var_6 C7 N1 C10 C11 -150.000 20.000 1
TFG var_7 C7 N1 C8 C9 120.000 20.000 1
TFG var_8 N1 C8 C9 N2 60.000 20.000 3
TFG var_9 C8 C9 N2 C19 150.000 20.000 1
TFG CONST_7 C9 N2 C11 N3 180.000 0.000 0
TFG var_10 N2 C11 C10 N1 0.000 20.000 2
TFG CONST_8 N2 C11 N3 C12 0.000 0.000 0
TFG CONST_9 C11 N3 C12 C19 0.000 0.000 0
TFG CONST_10 C9 N2 C19 C13 0.000 0.000 0
TFG CONST_11 N2 C19 C12 N3 0.000 0.000 0
TFG var_11 N2 C19 C13 C18 32.958 20.000 1
TFG CONST_12 C19 C13 C14 C15 180.000 0.000 0
TFG CONST_13 C13 C14 C15 C16 0.000 0.000 0
TFG CONST_14 C19 C13 C18 C17 180.000 0.000 0
TFG CONST_15 C13 C18 C17 C16 0.000 0.000 0
TFG CONST_16 C18 C17 C16 C15 0.000 0.000 0
TFG CONST_17 C17 C16 C15 C14 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
TFG chir_01 C5 C1 C6 O3 positiv
TFG chir_02 C6 C5 F1 F2 negativ
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
TFG plan-1 C14 0.020
TFG plan-1 C15 0.020
TFG plan-1 C13 0.020
TFG plan-1 H14 0.020
TFG plan-1 C16 0.020
TFG plan-1 C17 0.020
TFG plan-1 C18 0.020
TFG plan-1 H15 0.020
TFG plan-1 H16 0.020
TFG plan-1 H17 0.020
TFG plan-1 H18 0.020
TFG plan-1 C19 0.020
TFG plan-2 C19 0.020
TFG plan-2 C13 0.020
TFG plan-2 C12 0.020
TFG plan-2 N2 0.020
TFG plan-2 N3 0.020
TFG plan-2 C11 0.020
TFG plan-2 H12 0.020
TFG plan-2 C10 0.020
TFG plan-2 C9 0.020
TFG plan-3 N1 0.020
TFG plan-3 C10 0.020
TFG plan-3 C8 0.020
TFG plan-3 C7 0.020
TFG plan-4 C7 0.020
TFG plan-4 N1 0.020
TFG plan-4 O1 0.020
TFG plan-4 C4 0.020
TFG plan-5 C4 0.020
TFG plan-5 C7 0.020
TFG plan-5 S1 0.020
TFG plan-5 C3 0.020
TFG plan-5 C2 0.020
TFG plan-5 C1 0.020
TFG plan-5 H3 0.020
TFG plan-5 H2 0.020
TFG plan-5 C5 0.020
# ------------------------------------------------------
|
