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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
TX3 TX3 '2,4-dibromo-6-({[(2-chlorophenyl)car' non-polymer 45 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TX3
#
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
TX3 O22 O O -0.500 0.000 0.000 0.000
TX3 C21 C C 0.000 -0.416 1.050 0.539
TX3 C23 C CR6 0.000 -0.420 2.317 -0.218
TX3 C28 C CR6 0.000 0.164 2.380 -1.485
TX3 C29 C CH3 0.000 0.799 1.152 -2.085
TX3 H29B H H 0.000 1.514 1.443 -2.810
TX3 H29A H H 0.000 1.276 0.593 -1.323
TX3 H29 H H 0.000 0.053 0.557 -2.544
TX3 C27 C CR16 0.000 0.152 3.566 -2.189
TX3 H27 H H 0.000 0.595 3.613 -3.176
TX3 C26 C CR16 0.000 -0.426 4.696 -1.637
TX3 H26 H H 0.000 -0.429 5.626 -2.192
TX3 C25 C CR16 0.000 -1.000 4.642 -0.380
TX3 H25 H H 0.000 -1.451 5.530 0.046
TX3 C24 C CR16 0.000 -1.001 3.461 0.333
TX3 H24 H H 0.000 -1.451 3.422 1.317
TX3 O20 O O2 -0.500 -0.828 1.024 1.720
TX3 C1 C CR6 0.000 -0.829 -0.177 2.450
TX3 C6 C CR6 0.000 -1.925 -1.025 2.389
TX3 C5 C CR16 0.000 -1.889 -2.246 3.034
TX3 H5 H H 0.000 -2.741 -2.913 2.979
TX3 C4 C CR6 0.000 -0.767 -2.618 3.752
TX3 BR19 BR BR 0.000 -0.724 -4.287 4.640
TX3 C3 C CR16 0.000 0.326 -1.772 3.819
TX3 H3 H H 0.000 1.204 -2.065 4.381
TX3 C2 C CR6 0.000 0.297 -0.552 3.170
TX3 BR18 BR BR 0.000 1.791 0.604 3.262
TX3 C7 C CH2 0.000 -3.149 -0.619 1.609
TX3 H7 H H 0.000 -3.351 0.441 1.775
TX3 H7A H H 0.000 -4.005 -1.209 1.943
TX3 N8 N NH1 0.000 -2.918 -0.857 0.182
TX3 HN8 H H 0.000 -2.036 -1.238 -0.131
TX3 C9 C C 0.000 -3.883 -0.566 -0.714
TX3 O10 O O 0.000 -4.944 -0.107 -0.338
TX3 C11 C CR6 0.000 -3.650 -0.805 -2.154
TX3 C16 C CR6 0.000 -4.650 -0.510 -3.085
TX3 CL17 CL CL 0.000 -6.168 0.145 -2.553
TX3 C15 C CR16 0.000 -4.424 -0.731 -4.429
TX3 H15 H H 0.000 -5.194 -0.495 -5.153
TX3 C14 C CR16 0.000 -3.215 -1.253 -4.853
TX3 H14 H H 0.000 -3.044 -1.428 -5.908
TX3 C13 C CR16 0.000 -2.223 -1.552 -3.935
TX3 H13 H H 0.000 -1.279 -1.960 -4.275
TX3 C12 C CR16 0.000 -2.433 -1.331 -2.590
TX3 H12 H H 0.000 -1.655 -1.566 -1.874
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
TX3 O22 n/a C21 START
TX3 C21 O22 O20 .
TX3 C23 C21 C28 .
TX3 C28 C23 C27 .
TX3 C29 C28 H29 .
TX3 H29B C29 . .
TX3 H29A C29 . .
TX3 H29 C29 . .
TX3 C27 C28 C26 .
TX3 H27 C27 . .
TX3 C26 C27 C25 .
TX3 H26 C26 . .
TX3 C25 C26 C24 .
TX3 H25 C25 . .
TX3 C24 C25 H24 .
TX3 H24 C24 . .
TX3 O20 C21 C1 .
TX3 C1 O20 C6 .
TX3 C6 C1 C7 .
TX3 C5 C6 C4 .
TX3 H5 C5 . .
TX3 C4 C5 C3 .
TX3 BR19 C4 . .
TX3 C3 C4 C2 .
TX3 H3 C3 . .
TX3 C2 C3 BR18 .
TX3 BR18 C2 . .
TX3 C7 C6 N8 .
TX3 H7 C7 . .
TX3 H7A C7 . .
TX3 N8 C7 C9 .
TX3 HN8 N8 . .
TX3 C9 N8 C11 .
TX3 O10 C9 . .
TX3 C11 C9 C16 .
TX3 C16 C11 C15 .
TX3 CL17 C16 . .
TX3 C15 C16 C14 .
TX3 H15 C15 . .
TX3 C14 C15 C13 .
TX3 H14 C14 . .
TX3 C13 C14 C12 .
TX3 H13 C13 . .
TX3 C12 C13 H12 .
TX3 H12 C12 . END
TX3 C1 C2 . ADD
TX3 C11 C12 . ADD
TX3 C23 C24 . 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
TX3 C6 C1 double 1.487 0.020
TX3 C1 O20 single 1.370 0.020
TX3 C1 C2 single 1.487 0.020
TX3 C2 C3 double 1.390 0.020
TX3 BR18 C2 single 1.890 0.020
TX3 C3 C4 single 1.390 0.020
TX3 H3 C3 single 1.083 0.020
TX3 C4 C5 double 1.390 0.020
TX3 BR19 C4 single 1.890 0.020
TX3 C5 C6 single 1.390 0.020
TX3 H5 C5 single 1.083 0.020
TX3 C7 C6 single 1.511 0.020
TX3 N8 C7 single 1.450 0.020
TX3 H7 C7 single 1.092 0.020
TX3 H7A C7 single 1.092 0.020
TX3 C9 N8 single 1.330 0.020
TX3 HN8 N8 single 1.010 0.020
TX3 C11 C9 single 1.500 0.020
TX3 O10 C9 double 1.220 0.020
TX3 C16 C11 double 1.487 0.020
TX3 C11 C12 single 1.390 0.020
TX3 C12 C13 double 1.390 0.020
TX3 H12 C12 single 1.083 0.020
TX3 C13 C14 single 1.390 0.020
TX3 H13 C13 single 1.083 0.020
TX3 C14 C15 double 1.390 0.020
TX3 H14 C14 single 1.083 0.020
TX3 C15 C16 single 1.390 0.020
TX3 H15 C15 single 1.083 0.020
TX3 CL17 C16 single 1.795 0.020
TX3 O20 C21 deloc 1.454 0.020
TX3 C23 C21 single 1.500 0.020
TX3 C21 O22 deloc 1.220 0.020
TX3 C23 C24 double 1.390 0.020
TX3 C28 C23 single 1.487 0.020
TX3 C24 C25 single 1.390 0.020
TX3 H24 C24 single 1.083 0.020
TX3 C25 C26 double 1.390 0.020
TX3 H25 C25 single 1.083 0.020
TX3 C26 C27 single 1.390 0.020
TX3 H26 C26 single 1.083 0.020
TX3 C27 C28 double 1.390 0.020
TX3 H27 C27 single 1.083 0.020
TX3 C29 C28 single 1.506 0.020
TX3 H29 C29 single 1.059 0.020
TX3 H29A C29 single 1.059 0.020
TX3 H29B C29 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
TX3 O22 C21 C23 120.500 3.000
TX3 O22 C21 O20 119.000 3.000
TX3 C23 C21 O20 120.000 3.000
TX3 C21 C23 C28 120.000 3.000
TX3 C21 C23 C24 120.000 3.000
TX3 C28 C23 C24 120.000 3.000
TX3 C23 C28 C29 120.000 3.000
TX3 C23 C28 C27 120.000 3.000
TX3 C29 C28 C27 120.000 3.000
TX3 C28 C29 H29B 109.470 3.000
TX3 C28 C29 H29A 109.470 3.000
TX3 C28 C29 H29 109.470 3.000
TX3 H29B C29 H29A 109.470 3.000
TX3 H29B C29 H29 109.470 3.000
TX3 H29A C29 H29 109.470 3.000
TX3 C28 C27 H27 120.000 3.000
TX3 C28 C27 C26 120.000 3.000
TX3 H27 C27 C26 120.000 3.000
TX3 C27 C26 H26 120.000 3.000
TX3 C27 C26 C25 120.000 3.000
TX3 H26 C26 C25 120.000 3.000
TX3 C26 C25 H25 120.000 3.000
TX3 C26 C25 C24 120.000 3.000
TX3 H25 C25 C24 120.000 3.000
TX3 C25 C24 H24 120.000 3.000
TX3 C25 C24 C23 120.000 3.000
TX3 H24 C24 C23 120.000 3.000
TX3 C21 O20 C1 120.000 3.000
TX3 O20 C1 C6 120.000 3.000
TX3 O20 C1 C2 120.000 3.000
TX3 C6 C1 C2 120.000 3.000
TX3 C1 C6 C5 120.000 3.000
TX3 C1 C6 C7 120.000 3.000
TX3 C5 C6 C7 120.000 3.000
TX3 C6 C5 H5 120.000 3.000
TX3 C6 C5 C4 120.000 3.000
TX3 H5 C5 C4 120.000 3.000
TX3 C5 C4 BR19 120.000 3.000
TX3 C5 C4 C3 120.000 3.000
TX3 BR19 C4 C3 120.000 3.000
TX3 C4 C3 H3 120.000 3.000
TX3 C4 C3 C2 120.000 3.000
TX3 H3 C3 C2 120.000 3.000
TX3 C3 C2 BR18 120.000 3.000
TX3 C3 C2 C1 120.000 3.000
TX3 BR18 C2 C1 120.000 3.000
TX3 C6 C7 H7 109.470 3.000
TX3 C6 C7 H7A 109.470 3.000
TX3 C6 C7 N8 109.500 3.000
TX3 H7 C7 H7A 107.900 3.000
TX3 H7 C7 N8 109.470 3.000
TX3 H7A C7 N8 109.470 3.000
TX3 C7 N8 HN8 118.500 3.000
TX3 C7 N8 C9 121.500 3.000
TX3 HN8 N8 C9 120.000 3.000
TX3 N8 C9 O10 123.000 3.000
TX3 N8 C9 C11 120.000 3.000
TX3 O10 C9 C11 120.500 3.000
TX3 C9 C11 C16 120.000 3.000
TX3 C9 C11 C12 120.000 3.000
TX3 C16 C11 C12 120.000 3.000
TX3 C11 C16 CL17 120.000 3.000
TX3 C11 C16 C15 120.000 3.000
TX3 CL17 C16 C15 120.000 3.000
TX3 C16 C15 H15 120.000 3.000
TX3 C16 C15 C14 120.000 3.000
TX3 H15 C15 C14 120.000 3.000
TX3 C15 C14 H14 120.000 3.000
TX3 C15 C14 C13 120.000 3.000
TX3 H14 C14 C13 120.000 3.000
TX3 C14 C13 H13 120.000 3.000
TX3 C14 C13 C12 120.000 3.000
TX3 H13 C13 C12 120.000 3.000
TX3 C13 C12 H12 120.000 3.000
TX3 C13 C12 C11 120.000 3.000
TX3 H12 C12 C11 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
TX3 var_1 O22 C21 C23 C28 -6.575 20.000 1
TX3 CONST_1 C21 C23 C24 C25 180.000 0.000 0
TX3 CONST_2 C21 C23 C28 C27 180.000 0.000 0
TX3 var_2 C23 C28 C29 H29 83.413 20.000 1
TX3 CONST_3 C23 C28 C27 C26 0.000 0.000 0
TX3 CONST_4 C28 C27 C26 C25 0.000 0.000 0
TX3 CONST_5 C27 C26 C25 C24 0.000 0.000 0
TX3 CONST_6 C26 C25 C24 C23 0.000 0.000 0
TX3 var_3 O22 C21 O20 C1 0.013 20.000 1
TX3 var_4 C21 O20 C1 C6 -88.274 20.000 1
TX3 CONST_7 O20 C1 C2 C3 180.000 0.000 0
TX3 CONST_8 O20 C1 C6 C7 0.000 0.000 0
TX3 CONST_9 C1 C6 C5 C4 0.000 0.000 0
TX3 CONST_10 C6 C5 C4 C3 0.000 0.000 0
TX3 CONST_11 C5 C4 C3 C2 0.000 0.000 0
TX3 CONST_12 C4 C3 C2 BR18 180.000 0.000 0
TX3 var_5 C1 C6 C7 N8 79.500 20.000 2
TX3 var_6 C6 C7 N8 C9 179.975 20.000 3
TX3 CONST_13 C7 N8 C9 C11 180.000 0.000 0
TX3 var_7 N8 C9 C11 C16 179.714 20.000 1
TX3 CONST_14 C9 C11 C12 C13 180.000 0.000 0
TX3 CONST_15 C9 C11 C16 C15 180.000 0.000 0
TX3 CONST_16 C11 C16 C15 C14 0.000 0.000 0
TX3 CONST_17 C16 C15 C14 C13 0.000 0.000 0
TX3 CONST_18 C15 C14 C13 C12 0.000 0.000 0
TX3 CONST_19 C14 C13 C12 C11 0.000 0.000 0
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
TX3 plan-1 C1 0.020
TX3 plan-1 C2 0.020
TX3 plan-1 C6 0.020
TX3 plan-1 O20 0.020
TX3 plan-1 C3 0.020
TX3 plan-1 C4 0.020
TX3 plan-1 C5 0.020
TX3 plan-1 BR18 0.020
TX3 plan-1 H3 0.020
TX3 plan-1 BR19 0.020
TX3 plan-1 H5 0.020
TX3 plan-1 C7 0.020
TX3 plan-2 N8 0.020
TX3 plan-2 C7 0.020
TX3 plan-2 C9 0.020
TX3 plan-2 HN8 0.020
TX3 plan-3 C9 0.020
TX3 plan-3 N8 0.020
TX3 plan-3 O10 0.020
TX3 plan-3 C11 0.020
TX3 plan-3 HN8 0.020
TX3 plan-4 C11 0.020
TX3 plan-4 C9 0.020
TX3 plan-4 C12 0.020
TX3 plan-4 C16 0.020
TX3 plan-4 C13 0.020
TX3 plan-4 C14 0.020
TX3 plan-4 C15 0.020
TX3 plan-4 H12 0.020
TX3 plan-4 H13 0.020
TX3 plan-4 H14 0.020
TX3 plan-4 H15 0.020
TX3 plan-4 CL17 0.020
TX3 plan-5 C21 0.020
TX3 plan-5 O20 0.020
TX3 plan-5 O22 0.020
TX3 plan-5 C23 0.020
TX3 plan-6 C23 0.020
TX3 plan-6 C21 0.020
TX3 plan-6 C24 0.020
TX3 plan-6 C28 0.020
TX3 plan-6 C25 0.020
TX3 plan-6 C26 0.020
TX3 plan-6 C27 0.020
TX3 plan-6 H24 0.020
TX3 plan-6 H25 0.020
TX3 plan-6 H26 0.020
TX3 plan-6 H27 0.020
TX3 plan-6 C29 0.020
# ------------------------------------------------------
|
