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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
C64 C64 'N-(4-bromophenyl)-2-[2-(1,3-thiazol-' non-polymer 38 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C64
#
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
C64 BR BR BR 0.000 0.000 0.000 0.000
C64 C18 C CR6 0.000 -1.816 -0.051 0.524
C64 C5 C CR16 0.000 -2.711 0.869 0.005
C64 H5 H H 0.000 -2.370 1.616 -0.701
C64 C2 C CR16 0.000 -4.038 0.834 0.387
C64 H2 H H 0.000 -4.737 1.554 -0.020
C64 C16 C CR16 0.000 -2.249 -1.006 1.427
C64 H16 H H 0.000 -1.546 -1.725 1.832
C64 C12 C CR16 0.000 -3.575 -1.045 1.812
C64 H12 H H 0.000 -3.912 -1.793 2.518
C64 C4 C CR6 0.000 -4.474 -0.123 1.291
C64 N4 N NH1 0.000 -5.819 -0.161 1.679
C64 HN4 H H 0.000 -6.066 -0.446 2.616
C64 C13 C C 0.000 -6.783 0.183 0.803
C64 O O O 0.000 -6.494 0.434 -0.349
C64 C17 C CH2 0.000 -8.219 0.258 1.253
C64 H17 H H 0.000 -8.311 0.997 2.052
C64 H17A H H 0.000 -8.535 -0.719 1.624
C64 N1 N NR5 0.000 -9.065 0.651 0.123
C64 C10 C CR56 0.000 -9.398 1.940 -0.242
C64 C1 C CR16 0.000 -9.091 3.195 0.266
C64 H1 H H 0.000 -8.458 3.288 1.140
C64 C11 C CR56 0.000 -10.222 1.827 -1.377
C64 C9 C CR16 0.000 -10.723 2.986 -1.980
C64 H9 H H 0.000 -11.358 2.912 -2.854
C64 C14 C CR16 0.000 -10.410 4.211 -1.466
C64 H14 H H 0.000 -10.800 5.106 -1.936
C64 C3 C CR16 0.000 -9.596 4.322 -0.346
C64 H3 H H 0.000 -9.357 5.302 0.050
C64 N3 N NRD5 0.000 -10.352 0.506 -1.648
C64 C6 C CR5 0.000 -9.674 -0.193 -0.770
C64 C8 C CR5 0.000 -9.580 -1.663 -0.746
C64 S S S2 0.000 -10.357 -2.756 -1.889
C64 N2 N NRD5 0.000 -8.907 -2.365 0.122
C64 C15 C CR15 0.000 -8.937 -3.668 -0.011
C64 H15 H H 0.000 -8.408 -4.327 0.665
C64 C7 C CR15 0.000 -9.663 -4.133 -1.036
C64 H7 H H 0.000 -9.799 -5.175 -1.297
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
C64 BR n/a C18 START
C64 C18 BR C16 .
C64 C5 C18 C2 .
C64 H5 C5 . .
C64 C2 C5 H2 .
C64 H2 C2 . .
C64 C16 C18 C12 .
C64 H16 C16 . .
C64 C12 C16 C4 .
C64 H12 C12 . .
C64 C4 C12 N4 .
C64 N4 C4 C13 .
C64 HN4 N4 . .
C64 C13 N4 C17 .
C64 O C13 . .
C64 C17 C13 N1 .
C64 H17 C17 . .
C64 H17A C17 . .
C64 N1 C17 C10 .
C64 C10 N1 C11 .
C64 C1 C10 H1 .
C64 H1 C1 . .
C64 C11 C10 N3 .
C64 C9 C11 C14 .
C64 H9 C9 . .
C64 C14 C9 C3 .
C64 H14 C14 . .
C64 C3 C14 H3 .
C64 H3 C3 . .
C64 N3 C11 C6 .
C64 C6 N3 C8 .
C64 C8 C6 N2 .
C64 S C8 . .
C64 N2 C8 C15 .
C64 C15 N2 C7 .
C64 H15 C15 . .
C64 C7 C15 H7 .
C64 H7 C7 . END
C64 S C7 . ADD
C64 C1 C3 . ADD
C64 N1 C6 . ADD
C64 C2 C4 . 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
C64 O C13 double 1.220 0.020
C64 S C7 single 1.745 0.020
C64 S C8 single 1.745 0.020
C64 C18 BR single 1.890 0.020
C64 C1 C3 double 1.390 0.020
C64 C1 C10 single 1.390 0.020
C64 N1 C6 single 1.337 0.020
C64 C10 N1 single 1.337 0.020
C64 N1 C17 single 1.462 0.020
C64 C2 C4 double 1.390 0.020
C64 C2 C5 single 1.390 0.020
C64 N2 C8 double 1.350 0.020
C64 C15 N2 single 1.350 0.020
C64 C3 C14 single 1.390 0.020
C64 C6 N3 double 1.350 0.020
C64 N3 C11 single 1.350 0.020
C64 N4 C4 single 1.350 0.020
C64 C4 C12 single 1.390 0.020
C64 C13 N4 single 1.330 0.020
C64 C5 C18 double 1.390 0.020
C64 C8 C6 single 1.490 0.020
C64 C7 C15 double 1.380 0.020
C64 C9 C11 single 1.390 0.020
C64 C14 C9 double 1.390 0.020
C64 C11 C10 double 1.490 0.020
C64 C12 C16 double 1.390 0.020
C64 C17 C13 single 1.510 0.020
C64 C16 C18 single 1.390 0.020
C64 H1 C1 single 1.083 0.020
C64 H2 C2 single 1.083 0.020
C64 H3 C3 single 1.083 0.020
C64 HN4 N4 single 1.010 0.020
C64 H5 C5 single 1.083 0.020
C64 H7 C7 single 1.083 0.020
C64 H9 C9 single 1.083 0.020
C64 H12 C12 single 1.083 0.020
C64 H14 C14 single 1.083 0.020
C64 H15 C15 single 1.083 0.020
C64 H16 C16 single 1.083 0.020
C64 H17 C17 single 1.092 0.020
C64 H17A C17 single 1.092 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
C64 BR C18 C5 120.000 3.000
C64 BR C18 C16 120.000 3.000
C64 C5 C18 C16 120.000 3.000
C64 C18 C5 H5 120.000 3.000
C64 C18 C5 C2 120.000 3.000
C64 H5 C5 C2 120.000 3.000
C64 C5 C2 H2 120.000 3.000
C64 C5 C2 C4 120.000 3.000
C64 H2 C2 C4 120.000 3.000
C64 C18 C16 H16 120.000 3.000
C64 C18 C16 C12 120.000 3.000
C64 H16 C16 C12 120.000 3.000
C64 C16 C12 H12 120.000 3.000
C64 C16 C12 C4 120.000 3.000
C64 H12 C12 C4 120.000 3.000
C64 C12 C4 N4 120.000 3.000
C64 C12 C4 C2 120.000 3.000
C64 N4 C4 C2 120.000 3.000
C64 C4 N4 HN4 120.000 3.000
C64 C4 N4 C13 120.000 3.000
C64 HN4 N4 C13 120.000 3.000
C64 N4 C13 O 123.000 3.000
C64 N4 C13 C17 116.500 3.000
C64 O C13 C17 120.500 3.000
C64 C13 C17 H17 109.470 3.000
C64 C13 C17 H17A 109.470 3.000
C64 C13 C17 N1 109.500 3.000
C64 H17 C17 H17A 107.900 3.000
C64 H17 C17 N1 109.500 3.000
C64 H17A C17 N1 109.500 3.000
C64 C17 N1 C10 126.000 3.000
C64 C17 N1 C6 126.000 3.000
C64 C10 N1 C6 108.000 3.000
C64 N1 C10 C1 132.000 3.000
C64 N1 C10 C11 108.000 3.000
C64 C1 C10 C11 120.000 3.000
C64 C10 C1 H1 120.000 3.000
C64 C10 C1 C3 120.000 3.000
C64 H1 C1 C3 120.000 3.000
C64 C10 C11 C9 120.000 3.000
C64 C10 C11 N3 108.000 3.000
C64 C9 C11 N3 132.000 3.000
C64 C11 C9 H9 120.000 3.000
C64 C11 C9 C14 120.000 3.000
C64 H9 C9 C14 120.000 3.000
C64 C9 C14 H14 120.000 3.000
C64 C9 C14 C3 120.000 3.000
C64 H14 C14 C3 120.000 3.000
C64 C14 C3 H3 120.000 3.000
C64 C14 C3 C1 120.000 3.000
C64 H3 C3 C1 120.000 3.000
C64 C11 N3 C6 108.000 3.000
C64 N3 C6 C8 108.000 3.000
C64 N3 C6 N1 108.000 3.000
C64 C8 C6 N1 108.000 3.000
C64 C6 C8 S 108.000 3.000
C64 C6 C8 N2 108.000 3.000
C64 S C8 N2 108.000 3.000
C64 C8 S C7 89.830 3.000
C64 C8 N2 C15 108.000 3.000
C64 N2 C15 H15 126.000 3.000
C64 N2 C15 C7 108.000 3.000
C64 H15 C15 C7 126.000 3.000
C64 C15 C7 H7 126.000 3.000
C64 C15 C7 S 108.000 3.000
C64 H7 C7 S 108.000 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
C64 CONST_1 BR C18 C5 C2 180.000 0.000 0
C64 CONST_2 C18 C5 C2 C4 0.000 0.000 0
C64 CONST_3 C5 C2 C4 C12 0.000 0.000 0
C64 CONST_4 BR C18 C16 C12 180.000 0.000 0
C64 CONST_5 C18 C16 C12 C4 0.000 0.000 0
C64 CONST_6 C16 C12 C4 N4 180.000 0.000 0
C64 var_1 C12 C4 N4 C13 -146.627 20.000 1
C64 CONST_7 C4 N4 C13 C17 180.000 0.000 0
C64 var_2 N4 C13 C17 N1 179.997 20.000 3
C64 var_3 C13 C17 N1 C10 -89.955 20.000 1
C64 CONST_8 C17 N1 C6 N3 180.000 0.000 0
C64 CONST_9 C17 N1 C10 C11 180.000 0.000 0
C64 CONST_10 N1 C10 C1 C3 180.000 0.000 0
C64 CONST_11 C10 C1 C3 C14 0.000 0.000 0
C64 CONST_12 N1 C10 C11 N3 0.000 0.000 0
C64 CONST_13 C10 C11 C9 C14 0.000 0.000 0
C64 CONST_14 C11 C9 C14 C3 0.000 0.000 0
C64 CONST_15 C9 C14 C3 C1 0.000 0.000 0
C64 CONST_16 C10 C11 N3 C6 0.000 0.000 0
C64 CONST_17 C11 N3 C6 C8 180.000 0.000 0
C64 CONST_18 N3 C6 C8 N2 180.000 0.000 0
C64 CONST_19 C6 C8 S C7 180.000 0.000 0
C64 CONST_20 C8 S C7 C15 0.000 0.000 0
C64 CONST_21 C6 C8 N2 C15 180.000 0.000 0
C64 CONST_22 C8 N2 C15 C7 0.000 0.000 0
C64 CONST_23 N2 C15 C7 S 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
C64 plan-1 C1 0.020
C64 plan-1 C3 0.020
C64 plan-1 C10 0.020
C64 plan-1 H1 0.020
C64 plan-1 C9 0.020
C64 plan-1 C14 0.020
C64 plan-1 H3 0.020
C64 plan-1 C11 0.020
C64 plan-1 H9 0.020
C64 plan-1 N1 0.020
C64 plan-1 N3 0.020
C64 plan-1 H14 0.020
C64 plan-1 C6 0.020
C64 plan-1 C17 0.020
C64 plan-1 C8 0.020
C64 plan-2 C2 0.020
C64 plan-2 C4 0.020
C64 plan-2 C5 0.020
C64 plan-2 H2 0.020
C64 plan-2 C12 0.020
C64 plan-2 C16 0.020
C64 plan-2 C18 0.020
C64 plan-2 N4 0.020
C64 plan-2 H5 0.020
C64 plan-2 H12 0.020
C64 plan-2 H16 0.020
C64 plan-2 BR 0.020
C64 plan-2 HN4 0.020
C64 plan-3 N2 0.020
C64 plan-3 C8 0.020
C64 plan-3 C15 0.020
C64 plan-3 S 0.020
C64 plan-3 C7 0.020
C64 plan-3 H7 0.020
C64 plan-3 C6 0.020
C64 plan-3 H15 0.020
C64 plan-4 N4 0.020
C64 plan-4 C4 0.020
C64 plan-4 C13 0.020
C64 plan-4 HN4 0.020
C64 plan-5 C13 0.020
C64 plan-5 O 0.020
C64 plan-5 N4 0.020
C64 plan-5 C17 0.020
C64 plan-5 HN4 0.020
# ------------------------------------------------------
|
