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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
TY4 TY4 '"4-bromo-2-({[(2-chlorophenyl)carbon' non-polymer 45 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TY4
#
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
TY4 CL30 CL CL 0.000 0.000 0.000 0.000
TY4 C26 C CR6 0.000 -1.664 0.497 -0.005
TY4 C25 C CR16 0.000 -2.211 1.064 -1.145
TY4 H25 H H 0.000 -1.599 1.197 -2.029
TY4 C24 C CR16 0.000 -3.531 1.460 -1.156
TY4 H24 H H 0.000 -3.957 1.903 -2.048
TY4 C27 C CR16 0.000 -2.438 0.325 1.130
TY4 H27 H H 0.000 -2.006 -0.123 2.017
TY4 C28 C CR6 0.000 -3.760 0.723 1.134
TY4 CL29 CL CL 0.000 -4.727 0.513 2.560
TY4 C23 C CR6 0.000 -4.318 1.290 -0.015
TY4 C21 C C 0.000 -5.732 1.713 -0.021
TY4 O22 O O -0.500 -6.434 1.563 1.004
TY4 O20 O O2 -0.500 -6.230 2.219 -1.051
TY4 C1 C CR6 0.000 -7.575 2.625 -1.068
TY4 C6 C CR6 0.000 -8.567 1.723 -1.423
TY4 C5 C CR16 0.000 -9.895 2.097 -1.355
TY4 H5 H H 0.000 -10.670 1.390 -1.624
TY4 C4 C CR6 0.000 -10.236 3.372 -0.942
TY4 BR19 BR BR 0.000 -12.054 3.883 -0.856
TY4 C3 C CR16 0.000 -9.248 4.276 -0.594
TY4 H3 H H 0.000 -9.516 5.275 -0.273
TY4 C2 C CR6 0.000 -7.919 3.904 -0.655
TY4 C18 C CH3 0.000 -6.843 4.888 -0.274
TY4 H18B H H 0.000 -7.217 5.555 0.458
TY4 H18A H H 0.000 -6.009 4.366 0.117
TY4 H18 H H 0.000 -6.546 5.436 -1.131
TY4 C7 C CH2 0.000 -8.197 0.333 -1.872
TY4 H7 H H 0.000 -7.317 0.382 -2.517
TY4 H7A H H 0.000 -9.030 -0.104 -2.427
TY4 N8 N NH1 0.000 -7.900 -0.496 -0.701
TY4 HN8 H H 0.000 -7.963 -0.100 0.226
TY4 C9 C C 0.000 -7.542 -1.786 -0.861
TY4 O10 O O 0.000 -7.467 -2.261 -1.978
TY4 C11 C CR6 0.000 -7.242 -2.621 0.320
TY4 C16 C CR6 0.000 -6.877 -3.960 0.158
TY4 CL17 CL CL 0.000 -6.768 -4.645 -1.433
TY4 C15 C CR16 0.000 -6.593 -4.733 1.266
TY4 H15 H H 0.000 -6.301 -5.769 1.142
TY4 C14 C CR16 0.000 -6.680 -4.188 2.535
TY4 H14 H H 0.000 -6.460 -4.800 3.401
TY4 C13 C CR16 0.000 -7.047 -2.863 2.701
TY4 H13 H H 0.000 -7.113 -2.442 3.697
TY4 C12 C CR16 0.000 -7.328 -2.078 1.603
TY4 H12 H H 0.000 -7.614 -1.042 1.736
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
TY4 CL30 n/a C26 START
TY4 C26 CL30 C27 .
TY4 C25 C26 C24 .
TY4 H25 C25 . .
TY4 C24 C25 H24 .
TY4 H24 C24 . .
TY4 C27 C26 C28 .
TY4 H27 C27 . .
TY4 C28 C27 C23 .
TY4 CL29 C28 . .
TY4 C23 C28 C21 .
TY4 C21 C23 O20 .
TY4 O22 C21 . .
TY4 O20 C21 C1 .
TY4 C1 O20 C6 .
TY4 C6 C1 C7 .
TY4 C5 C6 C4 .
TY4 H5 C5 . .
TY4 C4 C5 C3 .
TY4 BR19 C4 . .
TY4 C3 C4 C2 .
TY4 H3 C3 . .
TY4 C2 C3 C18 .
TY4 C18 C2 H18 .
TY4 H18B C18 . .
TY4 H18A C18 . .
TY4 H18 C18 . .
TY4 C7 C6 N8 .
TY4 H7 C7 . .
TY4 H7A C7 . .
TY4 N8 C7 C9 .
TY4 HN8 N8 . .
TY4 C9 N8 C11 .
TY4 O10 C9 . .
TY4 C11 C9 C16 .
TY4 C16 C11 C15 .
TY4 CL17 C16 . .
TY4 C15 C16 C14 .
TY4 H15 C15 . .
TY4 C14 C15 C13 .
TY4 H14 C14 . .
TY4 C13 C14 C12 .
TY4 H13 C13 . .
TY4 C12 C13 H12 .
TY4 H12 C12 . END
TY4 C1 C2 . ADD
TY4 C11 C12 . ADD
TY4 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
TY4 C6 C1 double 1.487 0.020
TY4 C1 C2 single 1.487 0.020
TY4 C1 O20 single 1.370 0.020
TY4 C2 C3 double 1.390 0.020
TY4 C18 C2 single 1.506 0.020
TY4 C3 C4 single 1.390 0.020
TY4 H3 C3 single 1.083 0.020
TY4 BR19 C4 single 1.890 0.020
TY4 C4 C5 double 1.390 0.020
TY4 C5 C6 single 1.390 0.020
TY4 H5 C5 single 1.083 0.020
TY4 C7 C6 single 1.511 0.020
TY4 N8 C7 single 1.450 0.020
TY4 H7 C7 single 1.092 0.020
TY4 H7A C7 single 1.092 0.020
TY4 C9 N8 single 1.330 0.020
TY4 HN8 N8 single 1.010 0.020
TY4 C11 C9 single 1.500 0.020
TY4 O10 C9 double 1.220 0.020
TY4 C16 C11 double 1.487 0.020
TY4 C11 C12 single 1.390 0.020
TY4 C12 C13 double 1.390 0.020
TY4 H12 C12 single 1.083 0.020
TY4 C13 C14 single 1.390 0.020
TY4 H13 C13 single 1.083 0.020
TY4 C14 C15 double 1.390 0.020
TY4 H14 C14 single 1.083 0.020
TY4 C15 C16 single 1.390 0.020
TY4 H15 C15 single 1.083 0.020
TY4 CL17 C16 single 1.795 0.020
TY4 H18 C18 single 1.059 0.020
TY4 H18A C18 single 1.059 0.020
TY4 H18B C18 single 1.059 0.020
TY4 O20 C21 deloc 1.454 0.020
TY4 O22 C21 deloc 1.220 0.020
TY4 C21 C23 single 1.500 0.020
TY4 C23 C24 double 1.390 0.020
TY4 C23 C28 single 1.487 0.020
TY4 C24 C25 single 1.390 0.020
TY4 H24 C24 single 1.083 0.020
TY4 C25 C26 double 1.390 0.020
TY4 H25 C25 single 1.083 0.020
TY4 C27 C26 single 1.390 0.020
TY4 C26 CL30 single 1.795 0.020
TY4 C28 C27 double 1.390 0.020
TY4 H27 C27 single 1.083 0.020
TY4 CL29 C28 single 1.795 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
TY4 CL30 C26 C25 120.000 3.000
TY4 CL30 C26 C27 120.000 3.000
TY4 C25 C26 C27 120.000 3.000
TY4 C26 C25 H25 120.000 3.000
TY4 C26 C25 C24 120.000 3.000
TY4 H25 C25 C24 120.000 3.000
TY4 C25 C24 H24 120.000 3.000
TY4 C25 C24 C23 120.000 3.000
TY4 H24 C24 C23 120.000 3.000
TY4 C26 C27 H27 120.000 3.000
TY4 C26 C27 C28 120.000 3.000
TY4 H27 C27 C28 120.000 3.000
TY4 C27 C28 CL29 120.000 3.000
TY4 C27 C28 C23 120.000 3.000
TY4 CL29 C28 C23 120.000 3.000
TY4 C28 C23 C21 120.000 3.000
TY4 C28 C23 C24 120.000 3.000
TY4 C21 C23 C24 120.000 3.000
TY4 C23 C21 O22 120.500 3.000
TY4 C23 C21 O20 120.000 3.000
TY4 O22 C21 O20 119.000 3.000
TY4 C21 O20 C1 120.000 3.000
TY4 O20 C1 C6 120.000 3.000
TY4 O20 C1 C2 120.000 3.000
TY4 C6 C1 C2 120.000 3.000
TY4 C1 C6 C5 120.000 3.000
TY4 C1 C6 C7 120.000 3.000
TY4 C5 C6 C7 120.000 3.000
TY4 C6 C5 H5 120.000 3.000
TY4 C6 C5 C4 120.000 3.000
TY4 H5 C5 C4 120.000 3.000
TY4 C5 C4 BR19 120.000 3.000
TY4 C5 C4 C3 120.000 3.000
TY4 BR19 C4 C3 120.000 3.000
TY4 C4 C3 H3 120.000 3.000
TY4 C4 C3 C2 120.000 3.000
TY4 H3 C3 C2 120.000 3.000
TY4 C3 C2 C18 120.000 3.000
TY4 C3 C2 C1 120.000 3.000
TY4 C18 C2 C1 120.000 3.000
TY4 C2 C18 H18B 109.470 3.000
TY4 C2 C18 H18A 109.470 3.000
TY4 C2 C18 H18 109.470 3.000
TY4 H18B C18 H18A 109.470 3.000
TY4 H18B C18 H18 109.470 3.000
TY4 H18A C18 H18 109.470 3.000
TY4 C6 C7 H7 109.470 3.000
TY4 C6 C7 H7A 109.470 3.000
TY4 C6 C7 N8 109.500 3.000
TY4 H7 C7 H7A 107.900 3.000
TY4 H7 C7 N8 109.470 3.000
TY4 H7A C7 N8 109.470 3.000
TY4 C7 N8 HN8 118.500 3.000
TY4 C7 N8 C9 121.500 3.000
TY4 HN8 N8 C9 120.000 3.000
TY4 N8 C9 O10 123.000 3.000
TY4 N8 C9 C11 120.000 3.000
TY4 O10 C9 C11 120.500 3.000
TY4 C9 C11 C16 120.000 3.000
TY4 C9 C11 C12 120.000 3.000
TY4 C16 C11 C12 120.000 3.000
TY4 C11 C16 CL17 120.000 3.000
TY4 C11 C16 C15 120.000 3.000
TY4 CL17 C16 C15 120.000 3.000
TY4 C16 C15 H15 120.000 3.000
TY4 C16 C15 C14 120.000 3.000
TY4 H15 C15 C14 120.000 3.000
TY4 C15 C14 H14 120.000 3.000
TY4 C15 C14 C13 120.000 3.000
TY4 H14 C14 C13 120.000 3.000
TY4 C14 C13 H13 120.000 3.000
TY4 C14 C13 C12 120.000 3.000
TY4 H13 C13 C12 120.000 3.000
TY4 C13 C12 H12 120.000 3.000
TY4 C13 C12 C11 120.000 3.000
TY4 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
TY4 CONST_1 CL30 C26 C25 C24 180.000 0.000 0
TY4 CONST_2 C26 C25 C24 C23 0.000 0.000 0
TY4 CONST_3 CL30 C26 C27 C28 180.000 0.000 0
TY4 CONST_4 C26 C27 C28 C23 0.000 0.000 0
TY4 CONST_5 C27 C28 C23 C21 180.000 0.000 0
TY4 CONST_6 C28 C23 C24 C25 0.000 0.000 0
TY4 var_1 C28 C23 C21 O20 -179.979 20.000 1
TY4 var_2 C23 C21 O20 C1 179.993 20.000 1
TY4 var_3 C21 O20 C1 C6 -88.310 20.000 1
TY4 CONST_7 O20 C1 C2 C3 180.000 0.000 0
TY4 CONST_8 O20 C1 C6 C7 0.000 0.000 0
TY4 CONST_9 C1 C6 C5 C4 0.000 0.000 0
TY4 CONST_10 C6 C5 C4 C3 0.000 0.000 0
TY4 CONST_11 C5 C4 C3 C2 0.000 0.000 0
TY4 CONST_12 C4 C3 C2 C18 180.000 0.000 0
TY4 var_4 C3 C2 C18 H18 -89.980 20.000 1
TY4 var_5 C1 C6 C7 N8 79.512 20.000 2
TY4 var_6 C6 C7 N8 C9 179.998 20.000 3
TY4 CONST_13 C7 N8 C9 C11 180.000 0.000 0
TY4 var_7 N8 C9 C11 C16 179.705 20.000 1
TY4 CONST_14 C9 C11 C12 C13 180.000 0.000 0
TY4 CONST_15 C9 C11 C16 C15 180.000 0.000 0
TY4 CONST_16 C11 C16 C15 C14 0.000 0.000 0
TY4 CONST_17 C16 C15 C14 C13 0.000 0.000 0
TY4 CONST_18 C15 C14 C13 C12 0.000 0.000 0
TY4 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
TY4 plan-1 C1 0.020
TY4 plan-1 C2 0.020
TY4 plan-1 C6 0.020
TY4 plan-1 O20 0.020
TY4 plan-1 C3 0.020
TY4 plan-1 C4 0.020
TY4 plan-1 C5 0.020
TY4 plan-1 C18 0.020
TY4 plan-1 H3 0.020
TY4 plan-1 BR19 0.020
TY4 plan-1 H5 0.020
TY4 plan-1 C7 0.020
TY4 plan-2 N8 0.020
TY4 plan-2 C7 0.020
TY4 plan-2 C9 0.020
TY4 plan-2 HN8 0.020
TY4 plan-3 C9 0.020
TY4 plan-3 N8 0.020
TY4 plan-3 O10 0.020
TY4 plan-3 C11 0.020
TY4 plan-3 HN8 0.020
TY4 plan-4 C11 0.020
TY4 plan-4 C9 0.020
TY4 plan-4 C12 0.020
TY4 plan-4 C16 0.020
TY4 plan-4 C13 0.020
TY4 plan-4 C14 0.020
TY4 plan-4 C15 0.020
TY4 plan-4 H12 0.020
TY4 plan-4 H13 0.020
TY4 plan-4 H14 0.020
TY4 plan-4 H15 0.020
TY4 plan-4 CL17 0.020
TY4 plan-5 C21 0.020
TY4 plan-5 O20 0.020
TY4 plan-5 O22 0.020
TY4 plan-5 C23 0.020
TY4 plan-6 C23 0.020
TY4 plan-6 C21 0.020
TY4 plan-6 C24 0.020
TY4 plan-6 C28 0.020
TY4 plan-6 C25 0.020
TY4 plan-6 C26 0.020
TY4 plan-6 C27 0.020
TY4 plan-6 H24 0.020
TY4 plan-6 H25 0.020
TY4 plan-6 CL30 0.020
TY4 plan-6 H27 0.020
TY4 plan-6 CL29 0.020
# ------------------------------------------------------
|
