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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
TF2 TF2 '(N-{4-[(ETHYLANILINO)SULFONYL]-2-MET' non-polymer 50 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TF2
#
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
TF2 F3 F F 0.000 0.000 0.000 0.000
TF2 C18 C CT 0.000 0.285 -0.042 1.368
TF2 F1 F F 0.000 1.638 0.255 1.571
TF2 F2 F F 0.000 0.010 -1.322 1.861
TF2 C17 C CT 0.000 -0.579 0.984 2.102
TF2 C19 C CH3 0.000 -0.278 2.383 1.561
TF2 H193 H H 0.000 -0.876 3.095 2.069
TF2 H192 H H 0.000 0.746 2.610 1.714
TF2 H191 H H 0.000 -0.494 2.417 0.525
TF2 O4 O OH1 0.000 -0.287 0.939 3.500
TF2 H4 H H 0.000 -0.477 0.055 3.840
TF2 C15 C C 0.000 -2.034 0.663 1.883
TF2 O3 O O 0.000 -2.752 0.421 2.831
TF2 N2 N NH1 0.000 -2.540 0.645 0.634
TF2 HA H H 0.000 -1.970 0.940 -0.146
TF2 C8 C CR6 0.000 -3.855 0.219 0.417
TF2 C4 C CR6 0.000 -4.540 0.624 -0.720
TF2 C9 C CH3 0.000 -3.867 1.525 -1.725
TF2 H9C3 H H 0.000 -4.595 2.129 -2.201
TF2 H9C2 H H 0.000 -3.165 2.144 -1.229
TF2 H9C1 H H 0.000 -3.368 0.936 -2.450
TF2 C2 C CR16 0.000 -5.835 0.197 -0.934
TF2 H2 H H 0.000 -6.366 0.505 -1.826
TF2 C5 C CR16 0.000 -4.478 -0.610 1.339
TF2 H5 H H 0.000 -3.947 -0.928 2.228
TF2 C3 C CR16 0.000 -5.774 -1.031 1.122
TF2 H3 H H 0.000 -6.260 -1.680 1.841
TF2 C1 C CR6 0.000 -6.454 -0.624 -0.011
TF2 S1 S ST 0.000 -8.110 -1.163 -0.284
TF2 O1 O OS 0.000 -8.297 -2.284 0.567
TF2 O2 O OS 0.000 -8.288 -1.161 -1.694
TF2 N1 N N 0.000 -9.116 0.016 0.298
TF2 C7 C CH2 0.000 -9.460 1.166 -0.542
TF2 H7C1 H H 0.000 -8.664 1.335 -1.270
TF2 H7C2 H H 0.000 -9.572 2.053 0.085
TF2 C12 C CH3 0.000 -10.774 0.888 -1.274
TF2 H123 H H 0.000 -10.643 0.077 -1.945
TF2 H122 H H 0.000 -11.529 0.644 -0.572
TF2 H121 H H 0.000 -11.067 1.749 -1.819
TF2 C6 C CR6 0.000 -9.637 -0.086 1.589
TF2 C11 C CR16 0.000 -10.440 -1.165 1.933
TF2 H11 H H 0.000 -10.666 -1.928 1.198
TF2 C14 C CR16 0.000 -10.950 -1.265 3.213
TF2 H14 H H 0.000 -11.571 -2.110 3.483
TF2 C16 C CR16 0.000 -10.669 -0.287 4.149
TF2 H16 H H 0.000 -11.072 -0.366 5.151
TF2 C13 C CR16 0.000 -9.874 0.791 3.809
TF2 H13 H H 0.000 -9.656 1.556 4.544
TF2 C10 C CR16 0.000 -9.357 0.895 2.533
TF2 H10 H H 0.000 -8.734 1.740 2.267
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
TF2 F3 n/a C18 START
TF2 C18 F3 C17 .
TF2 F1 C18 . .
TF2 F2 C18 . .
TF2 C17 C18 C15 .
TF2 C19 C17 H191 .
TF2 H193 C19 . .
TF2 H192 C19 . .
TF2 H191 C19 . .
TF2 O4 C17 H4 .
TF2 H4 O4 . .
TF2 C15 C17 N2 .
TF2 O3 C15 . .
TF2 N2 C15 C8 .
TF2 HA N2 . .
TF2 C8 N2 C5 .
TF2 C4 C8 C2 .
TF2 C9 C4 H9C1 .
TF2 H9C3 C9 . .
TF2 H9C2 C9 . .
TF2 H9C1 C9 . .
TF2 C2 C4 H2 .
TF2 H2 C2 . .
TF2 C5 C8 C3 .
TF2 H5 C5 . .
TF2 C3 C5 C1 .
TF2 H3 C3 . .
TF2 C1 C3 S1 .
TF2 S1 C1 N1 .
TF2 O1 S1 . .
TF2 O2 S1 . .
TF2 N1 S1 C6 .
TF2 C7 N1 C12 .
TF2 H7C1 C7 . .
TF2 H7C2 C7 . .
TF2 C12 C7 H121 .
TF2 H123 C12 . .
TF2 H122 C12 . .
TF2 H121 C12 . .
TF2 C6 N1 C11 .
TF2 C11 C6 C14 .
TF2 H11 C11 . .
TF2 C14 C11 C16 .
TF2 H14 C14 . .
TF2 C16 C14 C13 .
TF2 H16 C16 . .
TF2 C13 C16 C10 .
TF2 H13 C13 . .
TF2 C10 C13 H10 .
TF2 H10 C10 . END
TF2 C1 C2 . ADD
TF2 C6 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
TF2 S1 C1 single 1.595 0.020
TF2 C1 C2 double 1.390 0.020
TF2 C1 C3 single 1.390 0.020
TF2 N1 S1 single 1.520 0.020
TF2 O1 S1 double 1.436 0.020
TF2 O2 S1 double 1.436 0.020
TF2 C2 C4 single 1.390 0.020
TF2 H2 C2 single 1.083 0.020
TF2 C3 C5 double 1.390 0.020
TF2 H3 C3 single 1.083 0.020
TF2 C6 N1 single 1.400 0.020
TF2 C7 N1 single 1.455 0.020
TF2 C4 C8 double 1.487 0.020
TF2 C9 C4 single 1.506 0.020
TF2 C5 C8 single 1.390 0.020
TF2 H5 C5 single 1.083 0.020
TF2 C6 C10 double 1.390 0.020
TF2 C11 C6 single 1.390 0.020
TF2 C12 C7 single 1.513 0.020
TF2 H7C1 C7 single 1.092 0.020
TF2 H7C2 C7 single 1.092 0.020
TF2 C8 N2 single 1.350 0.020
TF2 H9C1 C9 single 1.059 0.020
TF2 H9C2 C9 single 1.059 0.020
TF2 H9C3 C9 single 1.059 0.020
TF2 C10 C13 single 1.390 0.020
TF2 H10 C10 single 1.083 0.020
TF2 C14 C11 double 1.390 0.020
TF2 H11 C11 single 1.083 0.020
TF2 H121 C12 single 1.059 0.020
TF2 H122 C12 single 1.059 0.020
TF2 H123 C12 single 1.059 0.020
TF2 N2 C15 single 1.330 0.020
TF2 HA N2 single 1.010 0.020
TF2 C13 C16 double 1.390 0.020
TF2 H13 C13 single 1.083 0.020
TF2 C16 C14 single 1.390 0.020
TF2 H14 C14 single 1.083 0.020
TF2 C15 C17 single 1.507 0.020
TF2 O3 C15 double 1.220 0.020
TF2 H16 C16 single 1.083 0.020
TF2 C17 C18 single 1.524 0.020
TF2 C19 C17 single 1.524 0.020
TF2 O4 C17 single 1.432 0.020
TF2 F1 C18 single 1.320 0.020
TF2 F2 C18 single 1.320 0.020
TF2 C18 F3 single 1.320 0.020
TF2 H191 C19 single 1.059 0.020
TF2 H192 C19 single 1.059 0.020
TF2 H193 C19 single 1.059 0.020
TF2 H4 O4 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
TF2 F3 C18 F1 109.470 3.000
TF2 F3 C18 F2 109.470 3.000
TF2 F3 C18 C17 109.470 3.000
TF2 F1 C18 F2 109.470 3.000
TF2 F1 C18 C17 109.470 3.000
TF2 F2 C18 C17 109.470 3.000
TF2 C18 C17 C19 111.000 3.000
TF2 C18 C17 O4 109.470 3.000
TF2 C18 C17 C15 111.000 3.000
TF2 C19 C17 O4 109.470 3.000
TF2 C19 C17 C15 109.470 3.000
TF2 O4 C17 C15 109.470 3.000
TF2 C17 C19 H193 109.470 3.000
TF2 C17 C19 H192 109.470 3.000
TF2 C17 C19 H191 109.470 3.000
TF2 H193 C19 H192 109.470 3.000
TF2 H193 C19 H191 109.470 3.000
TF2 H192 C19 H191 109.470 3.000
TF2 C17 O4 H4 109.470 3.000
TF2 C17 C15 O3 120.500 3.000
TF2 C17 C15 N2 116.500 3.000
TF2 O3 C15 N2 123.000 3.000
TF2 C15 N2 HA 120.000 3.000
TF2 C15 N2 C8 120.000 3.000
TF2 HA N2 C8 120.000 3.000
TF2 N2 C8 C4 120.000 3.000
TF2 N2 C8 C5 120.000 3.000
TF2 C4 C8 C5 120.000 3.000
TF2 C8 C4 C9 120.000 3.000
TF2 C8 C4 C2 120.000 3.000
TF2 C9 C4 C2 120.000 3.000
TF2 C4 C9 H9C3 109.470 3.000
TF2 C4 C9 H9C2 109.470 3.000
TF2 C4 C9 H9C1 109.470 3.000
TF2 H9C3 C9 H9C2 109.470 3.000
TF2 H9C3 C9 H9C1 109.470 3.000
TF2 H9C2 C9 H9C1 109.470 3.000
TF2 C4 C2 H2 120.000 3.000
TF2 C4 C2 C1 120.000 3.000
TF2 H2 C2 C1 120.000 3.000
TF2 C8 C5 H5 120.000 3.000
TF2 C8 C5 C3 120.000 3.000
TF2 H5 C5 C3 120.000 3.000
TF2 C5 C3 H3 120.000 3.000
TF2 C5 C3 C1 120.000 3.000
TF2 H3 C3 C1 120.000 3.000
TF2 C3 C1 S1 120.000 3.000
TF2 C3 C1 C2 120.000 3.000
TF2 S1 C1 C2 120.000 3.000
TF2 C1 S1 O1 109.500 3.000
TF2 C1 S1 O2 109.500 3.000
TF2 C1 S1 N1 109.500 3.000
TF2 O1 S1 O2 109.500 3.000
TF2 O1 S1 N1 109.500 3.000
TF2 O2 S1 N1 109.500 3.000
TF2 S1 N1 C7 120.000 3.000
TF2 S1 N1 C6 120.000 3.000
TF2 C7 N1 C6 120.000 3.000
TF2 N1 C7 H7C1 109.470 3.000
TF2 N1 C7 H7C2 109.470 3.000
TF2 N1 C7 C12 109.500 3.000
TF2 H7C1 C7 H7C2 107.900 3.000
TF2 H7C1 C7 C12 109.470 3.000
TF2 H7C2 C7 C12 109.470 3.000
TF2 C7 C12 H123 109.470 3.000
TF2 C7 C12 H122 109.470 3.000
TF2 C7 C12 H121 109.470 3.000
TF2 H123 C12 H122 109.470 3.000
TF2 H123 C12 H121 109.470 3.000
TF2 H122 C12 H121 109.470 3.000
TF2 N1 C6 C11 120.000 3.000
TF2 N1 C6 C10 120.000 3.000
TF2 C11 C6 C10 120.000 3.000
TF2 C6 C11 H11 120.000 3.000
TF2 C6 C11 C14 120.000 3.000
TF2 H11 C11 C14 120.000 3.000
TF2 C11 C14 H14 120.000 3.000
TF2 C11 C14 C16 120.000 3.000
TF2 H14 C14 C16 120.000 3.000
TF2 C14 C16 H16 120.000 3.000
TF2 C14 C16 C13 120.000 3.000
TF2 H16 C16 C13 120.000 3.000
TF2 C16 C13 H13 120.000 3.000
TF2 C16 C13 C10 120.000 3.000
TF2 H13 C13 C10 120.000 3.000
TF2 C13 C10 H10 120.000 3.000
TF2 C13 C10 C6 120.000 3.000
TF2 H10 C10 C6 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
TF2 var_1 F3 C18 C17 C15 60.010 20.000 1
TF2 var_2 C18 C17 C19 H191 60.010 20.000 1
TF2 var_3 C18 C17 O4 H4 -59.995 20.000 1
TF2 var_4 C18 C17 C15 N2 -60.029 20.000 1
TF2 CONST_1 C17 C15 N2 C8 180.000 0.000 0
TF2 var_5 C15 N2 C8 C5 -22.909 20.000 1
TF2 CONST_2 N2 C8 C4 C2 180.000 0.000 0
TF2 var_6 C8 C4 C9 H9C1 89.974 20.000 1
TF2 CONST_3 C8 C4 C2 C1 0.000 0.000 0
TF2 CONST_4 N2 C8 C5 C3 180.000 0.000 0
TF2 CONST_5 C8 C5 C3 C1 0.000 0.000 0
TF2 CONST_6 C5 C3 C1 S1 180.000 0.000 0
TF2 CONST_7 C3 C1 C2 C4 0.000 0.000 0
TF2 var_7 C3 C1 S1 N1 94.908 20.000 1
TF2 var_8 C1 S1 N1 C6 -95.543 20.000 1
TF2 var_9 S1 N1 C7 C12 94.034 20.000 1
TF2 var_10 N1 C7 C12 H121 175.269 20.000 3
TF2 var_11 S1 N1 C6 C11 -60.790 20.000 1
TF2 CONST_8 N1 C6 C10 C13 180.000 0.000 0
TF2 CONST_9 N1 C6 C11 C14 180.000 0.000 0
TF2 CONST_10 C6 C11 C14 C16 0.000 0.000 0
TF2 CONST_11 C11 C14 C16 C13 0.000 0.000 0
TF2 CONST_12 C14 C16 C13 C10 0.000 0.000 0
TF2 CONST_13 C16 C13 C10 C6 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
TF2 chir_01 S1 C1 N1 O1 positiv
TF2 chir_02 C17 C15 C18 C19 negativ
TF2 chir_03 C18 C17 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
TF2 plan-1 C1 0.020
TF2 plan-1 S1 0.020
TF2 plan-1 C2 0.020
TF2 plan-1 C3 0.020
TF2 plan-1 C4 0.020
TF2 plan-1 C5 0.020
TF2 plan-1 C8 0.020
TF2 plan-1 H2 0.020
TF2 plan-1 H3 0.020
TF2 plan-1 C9 0.020
TF2 plan-1 H5 0.020
TF2 plan-1 N2 0.020
TF2 plan-1 HA 0.020
TF2 plan-2 N1 0.020
TF2 plan-2 S1 0.020
TF2 plan-2 C6 0.020
TF2 plan-2 C7 0.020
TF2 plan-3 C6 0.020
TF2 plan-3 N1 0.020
TF2 plan-3 C10 0.020
TF2 plan-3 C11 0.020
TF2 plan-3 C13 0.020
TF2 plan-3 C14 0.020
TF2 plan-3 C16 0.020
TF2 plan-3 H10 0.020
TF2 plan-3 H11 0.020
TF2 plan-3 H13 0.020
TF2 plan-3 H14 0.020
TF2 plan-3 H16 0.020
TF2 plan-4 N2 0.020
TF2 plan-4 C8 0.020
TF2 plan-4 C15 0.020
TF2 plan-4 HA 0.020
TF2 plan-5 C15 0.020
TF2 plan-5 N2 0.020
TF2 plan-5 C17 0.020
TF2 plan-5 O3 0.020
TF2 plan-5 HA 0.020
# ------------------------------------------------------
|
