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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
TFX TFX '2-[4-(dimethylamino)phenyl]-3,6-dime' non-polymer 39 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TFX
#
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
TFX C18 C CH3 0.000 0.000 0.000 0.000
TFX H18 H H 0.000 0.346 -0.319 -0.949
TFX H18A H H 0.000 0.525 0.872 0.293
TFX H18B H H 0.000 0.165 -0.767 0.711
TFX C12 C CR6 0.000 -1.474 0.304 -0.078
TFX C13 C CR16 0.000 -1.902 1.582 -0.406
TFX H13 H H 0.000 -1.172 2.357 -0.604
TFX C14 C CR16 0.000 -3.230 1.874 -0.481
TFX H14 H H 0.000 -3.546 2.878 -0.738
TFX C9 C CR56 0.000 -4.199 0.879 -0.225
TFX N1 N NR5 1.000 -5.539 0.983 -0.252
TFX C17 C CH3 0.000 -6.193 2.252 -0.583
TFX H17B H H 0.000 -5.538 2.838 -1.171
TFX H17A H H 0.000 -7.080 2.055 -1.125
TFX H17 H H 0.000 -6.428 2.766 0.311
TFX C11 C CR16 0.000 -2.395 -0.688 0.175
TFX H11 H H 0.000 -2.060 -1.685 0.430
TFX C10 C CR56 0.000 -3.759 -0.408 0.104
TFX S1 S S2 0.000 -5.170 -1.429 0.365
TFX C8 C CR5 0.000 -6.233 -0.072 0.018
TFX C5 C CR6 0.000 -7.709 -0.131 0.034
TFX C4 C CR16 0.000 -8.376 -1.157 -0.639
TFX H4 H H 0.000 -7.812 -1.911 -1.174
TFX C3 C CR16 0.000 -9.752 -1.209 -0.622
TFX H3 H H 0.000 -10.270 -2.004 -1.144
TFX C6 C CR16 0.000 -8.441 0.840 0.723
TFX H6 H H 0.000 -7.926 1.634 1.250
TFX C7 C CR16 0.000 -9.817 0.786 0.731
TFX H7 H H 0.000 -10.385 1.543 1.257
TFX C2 C CR6 0.000 -10.478 -0.241 0.065
TFX N2 N N 0.000 -11.871 -0.296 0.079
TFX C16 C CH3 0.000 -12.636 0.723 0.802
TFX H16B H H 0.000 -13.543 0.303 1.154
TFX H16A H H 0.000 -12.069 1.076 1.624
TFX H16 H H 0.000 -12.853 1.531 0.152
TFX C15 C CH3 0.000 -12.569 -1.373 -0.627
TFX H15B H H 0.000 -13.514 -1.025 -0.959
TFX H15A H H 0.000 -11.994 -1.680 -1.463
TFX H15 H H 0.000 -12.707 -2.196 0.026
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
TFX C18 n/a C12 START
TFX H18 C18 . .
TFX H18A C18 . .
TFX H18B C18 . .
TFX C12 C18 C11 .
TFX C13 C12 C14 .
TFX H13 C13 . .
TFX C14 C13 C9 .
TFX H14 C14 . .
TFX C9 C14 N1 .
TFX N1 C9 C17 .
TFX C17 N1 H17 .
TFX H17B C17 . .
TFX H17A C17 . .
TFX H17 C17 . .
TFX C11 C12 C10 .
TFX H11 C11 . .
TFX C10 C11 S1 .
TFX S1 C10 C8 .
TFX C8 S1 C5 .
TFX C5 C8 C6 .
TFX C4 C5 C3 .
TFX H4 C4 . .
TFX C3 C4 H3 .
TFX H3 C3 . .
TFX C6 C5 C7 .
TFX H6 C6 . .
TFX C7 C6 C2 .
TFX H7 C7 . .
TFX C2 C7 N2 .
TFX N2 C2 C15 .
TFX C16 N2 H16 .
TFX H16B C16 . .
TFX H16A C16 . .
TFX H16 C16 . .
TFX C15 N2 H15 .
TFX H15B C15 . .
TFX H15A C15 . .
TFX H15 C15 . END
TFX N1 C8 . ADD
TFX C2 C3 . ADD
TFX C9 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
TFX N1 C8 double 1.337 0.020
TFX N1 C9 single 1.337 0.020
TFX C17 N1 single 1.485 0.020
TFX C8 S1 single 1.745 0.020
TFX S1 C10 single 1.695 0.020
TFX N2 C2 single 1.400 0.020
TFX C2 C3 double 1.390 0.020
TFX C2 C7 single 1.390 0.020
TFX C15 N2 single 1.455 0.020
TFX C16 N2 single 1.455 0.020
TFX C3 C4 single 1.390 0.020
TFX C4 C5 double 1.390 0.020
TFX C6 C5 single 1.390 0.020
TFX C5 C8 single 1.490 0.020
TFX C7 C6 double 1.390 0.020
TFX C9 C10 double 1.490 0.020
TFX C9 C14 single 1.390 0.020
TFX C10 C11 single 1.390 0.020
TFX C11 C12 double 1.390 0.020
TFX C13 C12 single 1.390 0.020
TFX C12 C18 single 1.506 0.020
TFX C14 C13 double 1.390 0.020
TFX H3 C3 single 1.083 0.020
TFX H4 C4 single 1.083 0.020
TFX H6 C6 single 1.083 0.020
TFX H7 C7 single 1.083 0.020
TFX H11 C11 single 1.083 0.020
TFX H13 C13 single 1.083 0.020
TFX H14 C14 single 1.083 0.020
TFX H15 C15 single 1.059 0.020
TFX H15A C15 single 1.059 0.020
TFX H15B C15 single 1.059 0.020
TFX H16 C16 single 1.059 0.020
TFX H16A C16 single 1.059 0.020
TFX H16B C16 single 1.059 0.020
TFX H17 C17 single 1.059 0.020
TFX H17A C17 single 1.059 0.020
TFX H17B C17 single 1.059 0.020
TFX H18 C18 single 1.059 0.020
TFX H18A C18 single 1.059 0.020
TFX H18B C18 single 1.059 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
TFX H18 C18 H18A 109.470 3.000
TFX H18 C18 H18B 109.470 3.000
TFX H18A C18 H18B 109.470 3.000
TFX H18 C18 C12 109.470 3.000
TFX H18A C18 C12 109.470 3.000
TFX H18B C18 C12 109.470 3.000
TFX C18 C12 C13 120.000 3.000
TFX C18 C12 C11 120.000 3.000
TFX C13 C12 C11 120.000 3.000
TFX C12 C13 H13 120.000 3.000
TFX C12 C13 C14 120.000 3.000
TFX H13 C13 C14 120.000 3.000
TFX C13 C14 H14 120.000 3.000
TFX C13 C14 C9 120.000 3.000
TFX H14 C14 C9 120.000 3.000
TFX C14 C9 N1 132.000 3.000
TFX C14 C9 C10 120.000 3.000
TFX N1 C9 C10 108.000 3.000
TFX C9 N1 C17 126.000 3.000
TFX C9 N1 C8 108.000 3.000
TFX C17 N1 C8 126.000 3.000
TFX N1 C17 H17B 109.470 3.000
TFX N1 C17 H17A 109.470 3.000
TFX N1 C17 H17 109.470 3.000
TFX H17B C17 H17A 109.470 3.000
TFX H17B C17 H17 109.470 3.000
TFX H17A C17 H17 109.470 3.000
TFX C12 C11 H11 120.000 3.000
TFX C12 C11 C10 120.000 3.000
TFX H11 C11 C10 120.000 3.000
TFX C11 C10 S1 120.000 3.000
TFX C11 C10 C9 120.000 3.000
TFX S1 C10 C9 120.000 3.000
TFX C10 S1 C8 90.424 3.000
TFX S1 C8 C5 108.000 3.000
TFX S1 C8 N1 108.000 3.000
TFX C5 C8 N1 126.000 3.000
TFX C8 C5 C4 120.000 3.000
TFX C8 C5 C6 120.000 3.000
TFX C4 C5 C6 120.000 3.000
TFX C5 C4 H4 120.000 3.000
TFX C5 C4 C3 120.000 3.000
TFX H4 C4 C3 120.000 3.000
TFX C4 C3 H3 120.000 3.000
TFX C4 C3 C2 120.000 3.000
TFX H3 C3 C2 120.000 3.000
TFX C5 C6 H6 120.000 3.000
TFX C5 C6 C7 120.000 3.000
TFX H6 C6 C7 120.000 3.000
TFX C6 C7 H7 120.000 3.000
TFX C6 C7 C2 120.000 3.000
TFX H7 C7 C2 120.000 3.000
TFX C7 C2 N2 120.000 3.000
TFX C7 C2 C3 120.000 3.000
TFX N2 C2 C3 120.000 3.000
TFX C2 N2 C16 120.000 3.000
TFX C2 N2 C15 120.000 3.000
TFX C16 N2 C15 120.000 3.000
TFX N2 C16 H16B 109.470 3.000
TFX N2 C16 H16A 109.470 3.000
TFX N2 C16 H16 109.470 3.000
TFX H16B C16 H16A 109.470 3.000
TFX H16B C16 H16 109.470 3.000
TFX H16A C16 H16 109.470 3.000
TFX N2 C15 H15B 109.470 3.000
TFX N2 C15 H15A 109.470 3.000
TFX N2 C15 H15 109.470 3.000
TFX H15B C15 H15A 109.470 3.000
TFX H15B C15 H15 109.470 3.000
TFX H15A C15 H15 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
TFX var_1 H18B C18 C12 C11 -29.982 20.000 1
TFX CONST_1 C18 C12 C13 C14 180.000 0.000 0
TFX CONST_2 C12 C13 C14 C9 0.000 0.000 0
TFX CONST_3 C13 C14 C9 N1 180.000 0.000 0
TFX CONST_4 C14 C9 C10 C11 0.000 0.000 0
TFX CONST_5 C14 C9 N1 C17 0.000 0.000 0
TFX CONST_6 C9 N1 C8 S1 0.000 0.000 0
TFX var_2 C9 N1 C17 H17 -95.119 20.000 1
TFX CONST_7 C18 C12 C11 C10 180.000 0.000 0
TFX CONST_8 C12 C11 C10 S1 180.000 0.000 0
TFX CONST_9 C11 C10 S1 C8 180.000 0.000 0
TFX CONST_10 C10 S1 C8 C5 180.000 0.000 0
TFX var_3 S1 C8 C5 C6 131.350 20.000 1
TFX CONST_11 C8 C5 C4 C3 180.000 0.000 0
TFX CONST_12 C5 C4 C3 C2 0.000 0.000 0
TFX CONST_13 C8 C5 C6 C7 180.000 0.000 0
TFX CONST_14 C5 C6 C7 C2 0.000 0.000 0
TFX CONST_15 C6 C7 C2 N2 180.000 0.000 0
TFX CONST_16 C7 C2 C3 C4 0.000 0.000 0
TFX var_4 C7 C2 N2 C15 179.692 20.000 1
TFX var_5 C2 N2 C16 H16 90.025 20.000 1
TFX var_6 C2 N2 C15 H15 89.959 20.000 1
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
TFX plan-1 N1 0.020
TFX plan-1 C8 0.020
TFX plan-1 C9 0.020
TFX plan-1 C17 0.020
TFX plan-1 S1 0.020
TFX plan-1 C5 0.020
TFX plan-1 C10 0.020
TFX plan-1 C14 0.020
TFX plan-1 C11 0.020
TFX plan-1 C12 0.020
TFX plan-1 C13 0.020
TFX plan-1 H11 0.020
TFX plan-1 C18 0.020
TFX plan-1 H13 0.020
TFX plan-1 H14 0.020
TFX plan-2 C2 0.020
TFX plan-2 N2 0.020
TFX plan-2 C3 0.020
TFX plan-2 C7 0.020
TFX plan-2 C4 0.020
TFX plan-2 C5 0.020
TFX plan-2 C6 0.020
TFX plan-2 H3 0.020
TFX plan-2 H4 0.020
TFX plan-2 C8 0.020
TFX plan-2 H6 0.020
TFX plan-2 H7 0.020
TFX plan-3 N2 0.020
TFX plan-3 C2 0.020
TFX plan-3 C15 0.020
TFX plan-3 C16 0.020
# ------------------------------------------------------
|
