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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
TF3 TF3 'N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-I' non-polymer 50 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TF3
#
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
TF3 O2 O O 0.000 0.000 0.000 0.000
TF3 C12 C C 0.000 0.291 0.446 1.091
TF3 N1 N NH1 0.000 1.583 0.527 1.463
TF3 H1 H H 0.000 1.825 0.898 2.370
TF3 C16 C CH2 0.000 2.638 0.076 0.551
TF3 H161 H H 0.000 2.592 0.656 -0.374
TF3 H162 H H 0.000 2.494 -0.982 0.322
TF3 C18 C CH2 0.000 4.003 0.276 1.212
TF3 H181 H H 0.000 4.047 -0.303 2.137
TF3 H182 H H 0.000 4.145 1.335 1.440
TF3 N2 N NH2 0.000 5.061 -0.175 0.298
TF3 H2N2 H H 0.000 4.824 -0.549 -0.614
TF3 H2N1 H H 0.000 6.034 -0.117 0.573
TF3 C9 C CH2 0.000 -0.794 0.909 2.029
TF3 H9C1 H H 0.000 -0.650 1.967 2.257
TF3 H9C2 H H 0.000 -0.748 0.329 2.953
TF3 C7 C CR6 0.000 -2.139 0.713 1.377
TF3 C4 C CR16 0.000 -2.689 1.723 0.611
TF3 H4 H H 0.000 -2.154 2.656 0.482
TF3 C2 C CR6 0.000 -3.921 1.543 0.009
TF3 CL1 CL CL 0.000 -4.610 2.812 -0.954
TF3 C5 C CR16 0.000 -2.821 -0.478 1.547
TF3 H5 H H 0.000 -2.387 -1.269 2.147
TF3 C3 C CR16 0.000 -4.053 -0.662 0.952
TF3 H3 H H 0.000 -4.586 -1.595 1.085
TF3 C1 C CR6 0.000 -4.609 0.351 0.182
TF3 O1 O O2 0.000 -5.821 0.172 -0.405
TF3 C6 C CH2 0.000 -6.264 -1.139 -0.048
TF3 H6C1 H H 0.000 -6.343 -1.214 1.038
TF3 H6C2 H H 0.000 -5.545 -1.877 -0.411
TF3 C8 C CR6 0.000 -7.611 -1.400 -0.671
TF3 C11 C CR16 0.000 -8.765 -1.074 0.016
TF3 H11 H H 0.000 -8.701 -0.634 1.004
TF3 C14 C CR16 0.000 -10.002 -1.311 -0.556
TF3 H14 H H 0.000 -10.906 -1.050 -0.020
TF3 C15 C CR6 0.000 -10.083 -1.881 -1.812
TF3 C17 C CH1 0.000 -11.430 -2.144 -2.435
TF3 H17 H H 0.000 -11.293 -2.593 -3.429
TF3 C20 C CH3 0.000 -12.194 -0.826 -2.571
TF3 H203 H H 0.000 -11.646 -0.160 -3.186
TF3 H202 H H 0.000 -13.142 -1.009 -3.009
TF3 H201 H H 0.000 -12.327 -0.392 -1.614
TF3 C19 C CH3 0.000 -12.224 -3.104 -1.547
TF3 H193 H H 0.000 -11.696 -4.017 -1.452
TF3 H192 H H 0.000 -12.356 -2.672 -0.588
TF3 H191 H H 0.000 -13.171 -3.289 -1.983
TF3 C13 C CR16 0.000 -8.929 -2.206 -2.500
TF3 H13 H H 0.000 -8.994 -2.648 -3.487
TF3 C10 C CR16 0.000 -7.693 -1.966 -1.930
TF3 H10 H H 0.000 -6.788 -2.221 -2.469
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
TF3 O2 n/a C12 START
TF3 C12 O2 C9 .
TF3 N1 C12 C16 .
TF3 H1 N1 . .
TF3 C16 N1 C18 .
TF3 H161 C16 . .
TF3 H162 C16 . .
TF3 C18 C16 N2 .
TF3 H181 C18 . .
TF3 H182 C18 . .
TF3 N2 C18 H2N1 .
TF3 H2N2 N2 . .
TF3 H2N1 N2 . .
TF3 C9 C12 C7 .
TF3 H9C1 C9 . .
TF3 H9C2 C9 . .
TF3 C7 C9 C5 .
TF3 C4 C7 C2 .
TF3 H4 C4 . .
TF3 C2 C4 CL1 .
TF3 CL1 C2 . .
TF3 C5 C7 C3 .
TF3 H5 C5 . .
TF3 C3 C5 C1 .
TF3 H3 C3 . .
TF3 C1 C3 O1 .
TF3 O1 C1 C6 .
TF3 C6 O1 C8 .
TF3 H6C1 C6 . .
TF3 H6C2 C6 . .
TF3 C8 C6 C11 .
TF3 C11 C8 C14 .
TF3 H11 C11 . .
TF3 C14 C11 C15 .
TF3 H14 C14 . .
TF3 C15 C14 C13 .
TF3 C17 C15 C19 .
TF3 H17 C17 . .
TF3 C20 C17 H201 .
TF3 H203 C20 . .
TF3 H202 C20 . .
TF3 H201 C20 . .
TF3 C19 C17 H191 .
TF3 H193 C19 . .
TF3 H192 C19 . .
TF3 H191 C19 . .
TF3 C13 C15 C10 .
TF3 H13 C13 . .
TF3 C10 C13 H10 .
TF3 H10 C10 . END
TF3 C1 C2 . ADD
TF3 C8 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
TF3 C1 C2 double 1.487 0.020
TF3 C1 C3 single 1.390 0.020
TF3 O1 C1 single 1.370 0.020
TF3 C2 C4 single 1.390 0.020
TF3 CL1 C2 single 1.795 0.020
TF3 C3 C5 double 1.390 0.020
TF3 H3 C3 single 1.083 0.020
TF3 C6 O1 single 1.426 0.020
TF3 C4 C7 double 1.390 0.020
TF3 H4 C4 single 1.083 0.020
TF3 C5 C7 single 1.390 0.020
TF3 H5 C5 single 1.083 0.020
TF3 C8 C6 single 1.511 0.020
TF3 H6C1 C6 single 1.092 0.020
TF3 H6C2 C6 single 1.092 0.020
TF3 C7 C9 single 1.511 0.020
TF3 C8 C10 double 1.390 0.020
TF3 C11 C8 single 1.390 0.020
TF3 C9 C12 single 1.510 0.020
TF3 H9C1 C9 single 1.092 0.020
TF3 H9C2 C9 single 1.092 0.020
TF3 C10 C13 single 1.390 0.020
TF3 H10 C10 single 1.083 0.020
TF3 C14 C11 double 1.390 0.020
TF3 H11 C11 single 1.083 0.020
TF3 N1 C12 single 1.330 0.020
TF3 C12 O2 double 1.220 0.020
TF3 C13 C15 double 1.390 0.020
TF3 H13 C13 single 1.083 0.020
TF3 C15 C14 single 1.390 0.020
TF3 H14 C14 single 1.083 0.020
TF3 C16 N1 single 1.450 0.020
TF3 H1 N1 single 1.010 0.020
TF3 C17 C15 single 1.480 0.020
TF3 C18 C16 single 1.524 0.020
TF3 H161 C16 single 1.092 0.020
TF3 H162 C16 single 1.092 0.020
TF3 C19 C17 single 1.524 0.020
TF3 C20 C17 single 1.524 0.020
TF3 H17 C17 single 1.099 0.020
TF3 N2 C18 single 1.450 0.020
TF3 H181 C18 single 1.092 0.020
TF3 H182 C18 single 1.092 0.020
TF3 H191 C19 single 1.059 0.020
TF3 H192 C19 single 1.059 0.020
TF3 H193 C19 single 1.059 0.020
TF3 H201 C20 single 1.059 0.020
TF3 H202 C20 single 1.059 0.020
TF3 H203 C20 single 1.059 0.020
TF3 H2N1 N2 single 1.010 0.020
TF3 H2N2 N2 single 1.010 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
TF3 O2 C12 N1 123.000 3.000
TF3 O2 C12 C9 120.500 3.000
TF3 N1 C12 C9 116.500 3.000
TF3 C12 N1 H1 120.000 3.000
TF3 C12 N1 C16 121.500 3.000
TF3 H1 N1 C16 118.500 3.000
TF3 N1 C16 H161 109.470 3.000
TF3 N1 C16 H162 109.470 3.000
TF3 N1 C16 C18 112.000 3.000
TF3 H161 C16 H162 107.900 3.000
TF3 H161 C16 C18 109.470 3.000
TF3 H162 C16 C18 109.470 3.000
TF3 C16 C18 H181 109.470 3.000
TF3 C16 C18 H182 109.470 3.000
TF3 C16 C18 N2 109.470 3.000
TF3 H181 C18 H182 107.900 3.000
TF3 H181 C18 N2 109.470 3.000
TF3 H182 C18 N2 109.470 3.000
TF3 C18 N2 H2N2 120.000 3.000
TF3 C18 N2 H2N1 120.000 3.000
TF3 H2N2 N2 H2N1 120.000 3.000
TF3 C12 C9 H9C1 109.470 3.000
TF3 C12 C9 H9C2 109.470 3.000
TF3 C12 C9 C7 109.470 3.000
TF3 H9C1 C9 H9C2 107.900 3.000
TF3 H9C1 C9 C7 109.470 3.000
TF3 H9C2 C9 C7 109.470 3.000
TF3 C9 C7 C4 120.000 3.000
TF3 C9 C7 C5 120.000 3.000
TF3 C4 C7 C5 120.000 3.000
TF3 C7 C4 H4 120.000 3.000
TF3 C7 C4 C2 120.000 3.000
TF3 H4 C4 C2 120.000 3.000
TF3 C4 C2 CL1 120.000 3.000
TF3 C4 C2 C1 120.000 3.000
TF3 CL1 C2 C1 120.000 3.000
TF3 C7 C5 H5 120.000 3.000
TF3 C7 C5 C3 120.000 3.000
TF3 H5 C5 C3 120.000 3.000
TF3 C5 C3 H3 120.000 3.000
TF3 C5 C3 C1 120.000 3.000
TF3 H3 C3 C1 120.000 3.000
TF3 C3 C1 O1 120.000 3.000
TF3 C3 C1 C2 120.000 3.000
TF3 O1 C1 C2 120.000 3.000
TF3 C1 O1 C6 120.000 3.000
TF3 O1 C6 H6C1 109.470 3.000
TF3 O1 C6 H6C2 109.470 3.000
TF3 O1 C6 C8 109.470 3.000
TF3 H6C1 C6 H6C2 107.900 3.000
TF3 H6C1 C6 C8 109.470 3.000
TF3 H6C2 C6 C8 109.470 3.000
TF3 C6 C8 C11 120.000 3.000
TF3 C6 C8 C10 120.000 3.000
TF3 C11 C8 C10 120.000 3.000
TF3 C8 C11 H11 120.000 3.000
TF3 C8 C11 C14 120.000 3.000
TF3 H11 C11 C14 120.000 3.000
TF3 C11 C14 H14 120.000 3.000
TF3 C11 C14 C15 120.000 3.000
TF3 H14 C14 C15 120.000 3.000
TF3 C14 C15 C17 120.000 3.000
TF3 C14 C15 C13 120.000 3.000
TF3 C17 C15 C13 120.000 3.000
TF3 C15 C17 H17 109.470 3.000
TF3 C15 C17 C20 109.470 3.000
TF3 C15 C17 C19 109.470 3.000
TF3 H17 C17 C20 108.340 3.000
TF3 H17 C17 C19 108.340 3.000
TF3 C20 C17 C19 111.000 3.000
TF3 C17 C20 H203 109.470 3.000
TF3 C17 C20 H202 109.470 3.000
TF3 C17 C20 H201 109.470 3.000
TF3 H203 C20 H202 109.470 3.000
TF3 H203 C20 H201 109.470 3.000
TF3 H202 C20 H201 109.470 3.000
TF3 C17 C19 H193 109.470 3.000
TF3 C17 C19 H192 109.470 3.000
TF3 C17 C19 H191 109.470 3.000
TF3 H193 C19 H192 109.470 3.000
TF3 H193 C19 H191 109.470 3.000
TF3 H192 C19 H191 109.470 3.000
TF3 C15 C13 H13 120.000 3.000
TF3 C15 C13 C10 120.000 3.000
TF3 H13 C13 C10 120.000 3.000
TF3 C13 C10 H10 120.000 3.000
TF3 C13 C10 C8 120.000 3.000
TF3 H10 C10 C8 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
TF3 CONST_1 O2 C12 N1 C16 0.000 0.000 0
TF3 var_1 C12 N1 C16 C18 179.987 20.000 3
TF3 var_2 N1 C16 C18 N2 179.989 20.000 3
TF3 var_3 C16 C18 N2 H2N1 -179.977 20.000 1
TF3 var_4 O2 C12 C9 C7 0.005 20.000 3
TF3 var_5 C12 C9 C7 C5 89.993 20.000 2
TF3 CONST_2 C9 C7 C4 C2 180.000 0.000 0
TF3 CONST_3 C7 C4 C2 CL1 180.000 0.000 0
TF3 CONST_4 C9 C7 C5 C3 180.000 0.000 0
TF3 CONST_5 C7 C5 C3 C1 0.000 0.000 0
TF3 CONST_6 C5 C3 C1 O1 180.000 0.000 0
TF3 CONST_7 C3 C1 C2 C4 0.000 0.000 0
TF3 var_6 C3 C1 O1 C6 0.009 20.000 1
TF3 var_7 C1 O1 C6 C8 179.964 20.000 1
TF3 var_8 O1 C6 C8 C11 -89.991 20.000 2
TF3 CONST_8 C6 C8 C10 C13 180.000 0.000 0
TF3 CONST_9 C6 C8 C11 C14 180.000 0.000 0
TF3 CONST_10 C8 C11 C14 C15 0.000 0.000 0
TF3 CONST_11 C11 C14 C15 C13 0.000 0.000 0
TF3 var_9 C14 C15 C17 C19 -60.251 20.000 1
TF3 var_10 C15 C17 C20 H201 -59.986 20.000 3
TF3 var_11 C15 C17 C19 H191 179.971 20.000 3
TF3 CONST_12 C14 C15 C13 C10 0.000 0.000 0
TF3 CONST_13 C15 C13 C10 C8 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
TF3 chir_01 C17 C15 C19 C20 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
TF3 plan-1 C1 0.020
TF3 plan-1 C2 0.020
TF3 plan-1 C3 0.020
TF3 plan-1 O1 0.020
TF3 plan-1 C4 0.020
TF3 plan-1 C5 0.020
TF3 plan-1 C7 0.020
TF3 plan-1 CL1 0.020
TF3 plan-1 H3 0.020
TF3 plan-1 H4 0.020
TF3 plan-1 H5 0.020
TF3 plan-1 C9 0.020
TF3 plan-2 C8 0.020
TF3 plan-2 C6 0.020
TF3 plan-2 C10 0.020
TF3 plan-2 C11 0.020
TF3 plan-2 C13 0.020
TF3 plan-2 C14 0.020
TF3 plan-2 C15 0.020
TF3 plan-2 H10 0.020
TF3 plan-2 H11 0.020
TF3 plan-2 H13 0.020
TF3 plan-2 H14 0.020
TF3 plan-2 C17 0.020
TF3 plan-3 C12 0.020
TF3 plan-3 C9 0.020
TF3 plan-3 N1 0.020
TF3 plan-3 O2 0.020
TF3 plan-3 H1 0.020
TF3 plan-4 N1 0.020
TF3 plan-4 C12 0.020
TF3 plan-4 C16 0.020
TF3 plan-4 H1 0.020
TF3 plan-5 N2 0.020
TF3 plan-5 C18 0.020
TF3 plan-5 H2N1 0.020
TF3 plan-5 H2N2 0.020
# ------------------------------------------------------
|
