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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
TFP TFP '10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROP' non-polymer 52 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TFP
#
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
TFP F3 F F 0.000 0.000 0.000 0.000
TFP C21 C CT 0.000 -0.487 -1.150 0.628
TFP F1 F F 0.000 0.569 -1.825 1.250
TFP F2 F F 0.000 -1.079 -1.987 -0.324
TFP C1 C CR6 0.000 -1.513 -0.761 1.662
TFP C6 C CR16 0.000 -2.653 -0.080 1.283
TFP H6 H H 0.000 -2.806 0.176 0.241
TFP C5 C CR66 0.000 -3.605 0.278 2.228
TFP N1 N NR6 0.000 -4.740 0.969 1.807
TFP C12 C CR66 0.000 -5.956 0.920 2.488
TFP C11 C CR16 0.000 -7.129 1.132 1.772
TFP H11 H H 0.000 -7.082 1.329 0.708
TFP C10 C CR16 0.000 -8.354 1.092 2.410
TFP H10 H H 0.000 -9.263 1.260 1.847
TFP C9 C CR16 0.000 -8.417 0.839 3.768
TFP H9 H H 0.000 -9.377 0.807 4.268
TFP C8 C CR16 0.000 -7.257 0.626 4.486
TFP H8 H H 0.000 -7.311 0.428 5.549
TFP C7 C CR66 0.000 -6.018 0.665 3.852
TFP S S S2 0.000 -4.569 0.389 4.807
TFP C4 C CR66 0.000 -3.402 -0.043 3.566
TFP C3 C CR16 0.000 -2.251 -0.731 3.939
TFP H3 H H 0.000 -2.091 -0.988 4.979
TFP C2 C CR16 0.000 -1.312 -1.086 2.990
TFP H2 H H 0.000 -0.418 -1.620 3.288
TFP C13 C CH2 0.000 -4.653 1.781 0.592
TFP H131 H H 0.000 -3.635 2.159 0.480
TFP H132 H H 0.000 -5.346 2.622 0.666
TFP C14 C CH2 0.000 -5.018 0.923 -0.621
TFP H141 H H 0.000 -6.035 0.545 -0.506
TFP H142 H H 0.000 -4.324 0.083 -0.694
TFP C15 C CH2 0.000 -4.928 1.772 -1.891
TFP H151 H H 0.000 -3.910 2.151 -2.004
TFP H152 H H 0.000 -5.622 2.612 -1.816
TFP N2 N NT 0.000 -5.278 0.948 -3.056
TFP C19 C CH2 0.000 -6.695 0.596 -2.913
TFP H191 H H 0.000 -7.284 1.508 -2.798
TFP H192 H H 0.000 -6.824 -0.034 -2.031
TFP C18 C CH2 0.000 -7.165 -0.162 -4.155
TFP H181 H H 0.000 -8.204 -0.468 -4.020
TFP H182 H H 0.000 -6.541 -1.047 -4.296
TFP N3 N NT 0.000 -7.058 0.707 -5.333
TFP C20 C CH3 0.000 -7.409 -0.117 -6.498
TFP H203 H H 0.000 -7.247 0.438 -7.385
TFP H202 H H 0.000 -6.805 -0.987 -6.510
TFP H201 H H 0.000 -8.429 -0.396 -6.438
TFP C17 C CH2 0.000 -5.641 1.059 -5.477
TFP H171 H H 0.000 -5.512 1.689 -6.359
TFP H172 H H 0.000 -5.052 0.147 -5.592
TFP C16 C CH2 0.000 -5.172 1.817 -4.235
TFP H162 H H 0.000 -5.797 2.701 -4.094
TFP H161 H H 0.000 -4.133 2.124 -4.370
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
TFP F3 n/a C21 START
TFP C21 F3 C1 .
TFP F1 C21 . .
TFP F2 C21 . .
TFP C1 C21 C6 .
TFP C6 C1 C5 .
TFP H6 C6 . .
TFP C5 C6 N1 .
TFP N1 C5 C13 .
TFP C12 N1 C7 .
TFP C11 C12 C10 .
TFP H11 C11 . .
TFP C10 C11 C9 .
TFP H10 C10 . .
TFP C9 C10 C8 .
TFP H9 C9 . .
TFP C8 C9 H8 .
TFP H8 C8 . .
TFP C7 C12 S .
TFP S C7 C4 .
TFP C4 S C3 .
TFP C3 C4 C2 .
TFP H3 C3 . .
TFP C2 C3 H2 .
TFP H2 C2 . .
TFP C13 N1 C14 .
TFP H131 C13 . .
TFP H132 C13 . .
TFP C14 C13 C15 .
TFP H141 C14 . .
TFP H142 C14 . .
TFP C15 C14 N2 .
TFP H151 C15 . .
TFP H152 C15 . .
TFP N2 C15 C19 .
TFP C19 N2 C18 .
TFP H191 C19 . .
TFP H192 C19 . .
TFP C18 C19 N3 .
TFP H181 C18 . .
TFP H182 C18 . .
TFP N3 C18 C17 .
TFP C20 N3 H201 .
TFP H203 C20 . .
TFP H202 C20 . .
TFP H201 C20 . .
TFP C17 N3 C16 .
TFP H171 C17 . .
TFP H172 C17 . .
TFP C16 C17 H161 .
TFP H162 C16 . .
TFP H161 C16 . END
TFP C1 C2 . ADD
TFP C4 C5 . ADD
TFP C7 C8 . ADD
TFP N2 C16 . 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
TFP C1 C2 double 1.390 0.020
TFP C6 C1 single 1.390 0.020
TFP C1 C21 single 1.500 0.020
TFP C2 C3 single 1.390 0.020
TFP H2 C2 single 1.083 0.020
TFP C3 C4 double 1.390 0.020
TFP H3 C3 single 1.083 0.020
TFP C4 C5 single 1.490 0.020
TFP C4 S single 1.695 0.020
TFP C5 C6 double 1.390 0.020
TFP N1 C5 single 1.410 0.020
TFP H6 C6 single 1.083 0.020
TFP S C7 single 1.695 0.020
TFP C7 C8 double 1.390 0.020
TFP C7 C12 single 1.490 0.020
TFP C8 C9 single 1.390 0.020
TFP H8 C8 single 1.083 0.020
TFP C9 C10 double 1.390 0.020
TFP H9 C9 single 1.083 0.020
TFP C10 C11 single 1.390 0.020
TFP H10 C10 single 1.083 0.020
TFP C11 C12 double 1.390 0.020
TFP H11 C11 single 1.083 0.020
TFP C12 N1 single 1.410 0.020
TFP C13 N1 single 1.465 0.020
TFP C14 C13 single 1.524 0.020
TFP H131 C13 single 1.092 0.020
TFP H132 C13 single 1.092 0.020
TFP C15 C14 single 1.524 0.020
TFP H141 C14 single 1.092 0.020
TFP H142 C14 single 1.092 0.020
TFP N2 C15 single 1.469 0.020
TFP H151 C15 single 1.092 0.020
TFP H152 C15 single 1.092 0.020
TFP N2 C16 single 1.469 0.020
TFP C19 N2 single 1.469 0.020
TFP C16 C17 single 1.524 0.020
TFP H161 C16 single 1.092 0.020
TFP H162 C16 single 1.092 0.020
TFP C17 N3 single 1.469 0.020
TFP H171 C17 single 1.092 0.020
TFP H172 C17 single 1.092 0.020
TFP N3 C18 single 1.469 0.020
TFP C20 N3 single 1.469 0.020
TFP C18 C19 single 1.524 0.020
TFP H181 C18 single 1.092 0.020
TFP H182 C18 single 1.092 0.020
TFP H191 C19 single 1.092 0.020
TFP H192 C19 single 1.092 0.020
TFP H201 C20 single 1.059 0.020
TFP H202 C20 single 1.059 0.020
TFP H203 C20 single 1.059 0.020
TFP F1 C21 single 1.320 0.020
TFP F2 C21 single 1.320 0.020
TFP C21 F3 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
TFP F3 C21 F1 109.470 3.000
TFP F3 C21 F2 109.470 3.000
TFP F3 C21 C1 109.470 3.000
TFP F1 C21 F2 109.470 3.000
TFP F1 C21 C1 109.470 3.000
TFP F2 C21 C1 109.470 3.000
TFP C21 C1 C6 120.000 3.000
TFP C21 C1 C2 120.000 3.000
TFP C6 C1 C2 120.000 3.000
TFP C1 C6 H6 120.000 3.000
TFP C1 C6 C5 120.000 3.000
TFP H6 C6 C5 120.000 3.000
TFP C6 C5 N1 120.000 3.000
TFP C6 C5 C4 120.000 3.000
TFP N1 C5 C4 120.000 3.000
TFP C5 N1 C12 120.000 3.000
TFP C5 N1 C13 120.000 3.000
TFP C12 N1 C13 120.000 3.000
TFP N1 C12 C11 120.000 3.000
TFP N1 C12 C7 120.000 3.000
TFP C11 C12 C7 120.000 3.000
TFP C12 C11 H11 120.000 3.000
TFP C12 C11 C10 120.000 3.000
TFP H11 C11 C10 120.000 3.000
TFP C11 C10 H10 120.000 3.000
TFP C11 C10 C9 120.000 3.000
TFP H10 C10 C9 120.000 3.000
TFP C10 C9 H9 120.000 3.000
TFP C10 C9 C8 120.000 3.000
TFP H9 C9 C8 120.000 3.000
TFP C9 C8 H8 120.000 3.000
TFP C9 C8 C7 120.000 3.000
TFP H8 C8 C7 120.000 3.000
TFP C12 C7 S 120.000 3.000
TFP C12 C7 C8 120.000 3.000
TFP S C7 C8 120.000 3.000
TFP C7 S C4 101.669 3.000
TFP S C4 C3 120.000 3.000
TFP S C4 C5 120.000 3.000
TFP C3 C4 C5 120.000 3.000
TFP C4 C3 H3 120.000 3.000
TFP C4 C3 C2 120.000 3.000
TFP H3 C3 C2 120.000 3.000
TFP C3 C2 H2 120.000 3.000
TFP C3 C2 C1 120.000 3.000
TFP H2 C2 C1 120.000 3.000
TFP N1 C13 H131 109.470 3.000
TFP N1 C13 H132 109.470 3.000
TFP N1 C13 C14 109.470 3.000
TFP H131 C13 H132 107.900 3.000
TFP H131 C13 C14 109.470 3.000
TFP H132 C13 C14 109.470 3.000
TFP C13 C14 H141 109.470 3.000
TFP C13 C14 H142 109.470 3.000
TFP C13 C14 C15 111.000 3.000
TFP H141 C14 H142 107.900 3.000
TFP H141 C14 C15 109.470 3.000
TFP H142 C14 C15 109.470 3.000
TFP C14 C15 H151 109.470 3.000
TFP C14 C15 H152 109.470 3.000
TFP C14 C15 N2 109.470 3.000
TFP H151 C15 H152 107.900 3.000
TFP H151 C15 N2 109.470 3.000
TFP H152 C15 N2 109.470 3.000
TFP C15 N2 C19 109.470 3.000
TFP C15 N2 C16 109.470 3.000
TFP C19 N2 C16 109.470 3.000
TFP N2 C19 H191 109.470 3.000
TFP N2 C19 H192 109.470 3.000
TFP N2 C19 C18 109.470 3.000
TFP H191 C19 H192 107.900 3.000
TFP H191 C19 C18 109.470 3.000
TFP H192 C19 C18 109.470 3.000
TFP C19 C18 H181 109.470 3.000
TFP C19 C18 H182 109.470 3.000
TFP C19 C18 N3 109.470 3.000
TFP H181 C18 H182 107.900 3.000
TFP H181 C18 N3 109.470 3.000
TFP H182 C18 N3 109.470 3.000
TFP C18 N3 C20 109.470 3.000
TFP C18 N3 C17 109.470 3.000
TFP C20 N3 C17 109.470 3.000
TFP N3 C20 H203 109.470 3.000
TFP N3 C20 H202 109.470 3.000
TFP N3 C20 H201 109.470 3.000
TFP H203 C20 H202 109.470 3.000
TFP H203 C20 H201 109.470 3.000
TFP H202 C20 H201 109.470 3.000
TFP N3 C17 H171 109.470 3.000
TFP N3 C17 H172 109.470 3.000
TFP N3 C17 C16 109.470 3.000
TFP H171 C17 H172 107.900 3.000
TFP H171 C17 C16 109.470 3.000
TFP H172 C17 C16 109.470 3.000
TFP C17 C16 H162 109.470 3.000
TFP C17 C16 H161 109.470 3.000
TFP C17 C16 N2 109.470 3.000
TFP H162 C16 H161 107.900 3.000
TFP H162 C16 N2 109.470 3.000
TFP H161 C16 N2 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
TFP var_1 F3 C21 C1 C6 60.002 20.000 1
TFP CONST_1 C21 C1 C2 C3 180.000 0.000 0
TFP CONST_2 C21 C1 C6 C5 180.000 0.000 0
TFP CONST_3 C1 C6 C5 N1 180.000 0.000 0
TFP CONST_4 C6 C5 N1 C13 -30.000 0.000 0
TFP CONST_5 C5 N1 C12 C7 30.000 0.000 0
TFP CONST_6 N1 C12 C11 C10 180.000 0.000 0
TFP CONST_7 C12 C11 C10 C9 0.000 0.000 0
TFP CONST_8 C11 C10 C9 C8 0.000 0.000 0
TFP CONST_9 C10 C9 C8 C7 0.000 0.000 0
TFP CONST_10 N1 C12 C7 S 0.000 0.000 0
TFP CONST_11 C12 C7 C8 C9 0.000 0.000 0
TFP CONST_12 C12 C7 S C4 -30.000 0.000 0
TFP CONST_13 C7 S C4 C3 -150.000 0.000 0
TFP CONST_14 S C4 C5 C6 180.000 0.000 0
TFP CONST_15 S C4 C3 C2 180.000 0.000 0
TFP CONST_16 C4 C3 C2 C1 0.000 0.000 0
TFP var_2 C5 N1 C13 C14 89.735 20.000 1
TFP var_3 N1 C13 C14 C15 179.942 20.000 3
TFP var_4 C13 C14 C15 N2 179.991 20.000 3
TFP var_5 C14 C15 N2 C19 66.110 20.000 1
TFP var_6 C15 N2 C16 C17 180.000 20.000 1
TFP var_7 C15 N2 C19 C18 180.000 20.000 1
TFP var_8 N2 C19 C18 N3 -60.000 20.000 3
TFP var_9 C19 C18 N3 C17 60.000 20.000 1
TFP var_10 C18 N3 C20 H201 66.000 20.000 1
TFP var_11 C18 N3 C17 C16 -60.000 20.000 1
TFP var_12 N3 C17 C16 N2 60.000 20.000 3
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
TFP chir_01 N2 C15 C16 C19 positiv
TFP chir_02 N3 C17 C18 C20 positiv
TFP chir_03 C21 C1 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
TFP plan-1 C1 0.020
TFP plan-1 C2 0.020
TFP plan-1 C6 0.020
TFP plan-1 C21 0.020
TFP plan-1 C3 0.020
TFP plan-1 H2 0.020
TFP plan-1 C4 0.020
TFP plan-1 H3 0.020
TFP plan-1 C5 0.020
TFP plan-1 S 0.020
TFP plan-1 N1 0.020
TFP plan-1 H6 0.020
TFP plan-1 C12 0.020
TFP plan-1 C13 0.020
TFP plan-1 C7 0.020
TFP plan-1 C8 0.020
TFP plan-1 C9 0.020
TFP plan-1 C10 0.020
TFP plan-1 C11 0.020
TFP plan-1 H8 0.020
TFP plan-1 H9 0.020
TFP plan-1 H10 0.020
TFP plan-1 H11 0.020
# ------------------------------------------------------
|
