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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
LL2 LL2 '5-benzyl-1,3-thiazol-2-amine ' non-polymer 23 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LL2
#
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
LL2 N10 N NH2 0.000 0.000 0.000 0.000
LL2 HN10 H H 0.000 0.334 -0.953 0.109
LL2 HN1A H H 0.000 0.630 0.700 -0.380
LL2 C7 C CR5 0.000 -1.294 0.339 0.363
LL2 S4 S S2 0.000 -2.444 -0.744 1.013
LL2 N6 N NRD5 0.000 -1.808 1.525 0.257
LL2 C3 C CR15 0.000 -3.062 1.669 0.650
LL2 H3 H H 0.000 -3.585 2.616 0.602
LL2 C1 C CR5 0.000 -3.629 0.555 1.113
LL2 C2 C CH2 0.000 -5.041 0.429 1.626
LL2 H2 H H 0.000 -5.353 1.378 2.068
LL2 H2A H H 0.000 -5.083 -0.355 2.384
LL2 C5 C CR6 0.000 -5.960 0.078 0.484
LL2 C8 C CR16 0.000 -6.201 -1.248 0.173
LL2 H8 H H 0.000 -5.728 -2.033 0.749
LL2 C9 C CR16 0.000 -6.564 1.081 -0.250
LL2 H9 H H 0.000 -6.377 2.119 -0.004
LL2 C12 C CR16 0.000 -7.407 0.759 -1.297
LL2 H12 H H 0.000 -7.879 1.545 -1.874
LL2 C13 C CR16 0.000 -7.648 -0.566 -1.608
LL2 H13 H H 0.000 -8.310 -0.819 -2.428
LL2 C11 C CR16 0.000 -7.044 -1.570 -0.874
LL2 H11 H H 0.000 -7.232 -2.608 -1.118
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
LL2 N10 n/a C7 START
LL2 HN10 N10 . .
LL2 HN1A N10 . .
LL2 C7 N10 N6 .
LL2 S4 C7 . .
LL2 N6 C7 C3 .
LL2 C3 N6 C1 .
LL2 H3 C3 . .
LL2 C1 C3 C2 .
LL2 C2 C1 C5 .
LL2 H2 C2 . .
LL2 H2A C2 . .
LL2 C5 C2 C9 .
LL2 C8 C5 H8 .
LL2 H8 C8 . .
LL2 C9 C5 C12 .
LL2 H9 C9 . .
LL2 C12 C9 C13 .
LL2 H12 C12 . .
LL2 C13 C12 C11 .
LL2 H13 C13 . .
LL2 C11 C13 H11 .
LL2 H11 C11 . END
LL2 C8 C11 . ADD
LL2 C1 S4 . 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
LL2 C8 C11 double 1.390 0.020
LL2 C8 C5 single 1.390 0.020
LL2 C11 C13 single 1.390 0.020
LL2 C13 C12 double 1.390 0.020
LL2 C12 C9 single 1.390 0.020
LL2 C9 C5 double 1.390 0.020
LL2 C5 C2 single 1.511 0.020
LL2 C2 C1 single 1.510 0.020
LL2 C1 S4 single 1.745 0.020
LL2 C1 C3 double 1.387 0.020
LL2 S4 C7 single 1.745 0.020
LL2 C3 N6 single 1.350 0.020
LL2 N6 C7 double 1.350 0.020
LL2 C7 N10 single 1.355 0.020
LL2 H8 C8 single 1.083 0.020
LL2 H11 C11 single 1.083 0.020
LL2 H13 C13 single 1.083 0.020
LL2 H12 C12 single 1.083 0.020
LL2 H9 C9 single 1.083 0.020
LL2 H2 C2 single 1.092 0.020
LL2 H2A C2 single 1.092 0.020
LL2 H3 C3 single 1.083 0.020
LL2 HN10 N10 single 1.010 0.020
LL2 HN1A N10 single 1.010 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
LL2 HN10 N10 HN1A 120.000 3.000
LL2 HN10 N10 C7 120.000 3.000
LL2 HN1A N10 C7 120.000 3.000
LL2 N10 C7 S4 108.000 3.000
LL2 N10 C7 N6 108.000 3.000
LL2 S4 C7 N6 108.000 3.000
LL2 C7 S4 C1 90.380 3.000
LL2 C7 N6 C3 108.000 3.000
LL2 N6 C3 H3 126.000 3.000
LL2 N6 C3 C1 108.000 3.000
LL2 H3 C3 C1 126.000 3.000
LL2 C3 C1 C2 126.000 3.000
LL2 C3 C1 S4 108.000 3.000
LL2 C2 C1 S4 108.000 3.000
LL2 C1 C2 H2 109.470 3.000
LL2 C1 C2 H2A 109.470 3.000
LL2 C1 C2 C5 109.500 3.000
LL2 H2 C2 H2A 107.900 3.000
LL2 H2 C2 C5 109.470 3.000
LL2 H2A C2 C5 109.470 3.000
LL2 C2 C5 C8 120.000 3.000
LL2 C2 C5 C9 120.000 3.000
LL2 C8 C5 C9 120.000 3.000
LL2 C5 C8 H8 120.000 3.000
LL2 C5 C8 C11 120.000 3.000
LL2 H8 C8 C11 120.000 3.000
LL2 C5 C9 H9 120.000 3.000
LL2 C5 C9 C12 120.000 3.000
LL2 H9 C9 C12 120.000 3.000
LL2 C9 C12 H12 120.000 3.000
LL2 C9 C12 C13 120.000 3.000
LL2 H12 C12 C13 120.000 3.000
LL2 C12 C13 H13 120.000 3.000
LL2 C12 C13 C11 120.000 3.000
LL2 H13 C13 C11 120.000 3.000
LL2 C13 C11 H11 120.000 3.000
LL2 C13 C11 C8 120.000 3.000
LL2 H11 C11 C8 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
LL2 CONST_1 HN1A N10 C7 N6 0.240 0.000 0
LL2 CONST_2 N10 C7 S4 C1 180.000 0.000 0
LL2 CONST_3 N10 C7 N6 C3 180.000 0.000 0
LL2 CONST_4 C7 N6 C3 C1 0.000 0.000 0
LL2 CONST_5 N6 C3 C1 C2 180.000 0.000 0
LL2 CONST_6 C3 C1 S4 C7 0.000 0.000 0
LL2 var_1 C3 C1 C2 C5 89.768 20.000 2
LL2 var_2 C1 C2 C5 C9 -90.127 20.000 2
LL2 CONST_7 C2 C5 C8 C11 180.000 0.000 0
LL2 CONST_8 C5 C8 C11 C13 0.000 0.000 0
LL2 CONST_9 C2 C5 C9 C12 180.000 0.000 0
LL2 CONST_10 C5 C9 C12 C13 0.000 0.000 0
LL2 CONST_11 C9 C12 C13 C11 0.000 0.000 0
LL2 CONST_12 C12 C13 C11 C8 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
LL2 plan-1 C8 0.020
LL2 plan-1 C11 0.020
LL2 plan-1 C5 0.020
LL2 plan-1 H8 0.020
LL2 plan-1 C13 0.020
LL2 plan-1 C12 0.020
LL2 plan-1 C9 0.020
LL2 plan-1 H11 0.020
LL2 plan-1 H13 0.020
LL2 plan-1 H12 0.020
LL2 plan-1 H9 0.020
LL2 plan-1 C2 0.020
LL2 plan-2 C1 0.020
LL2 plan-2 C2 0.020
LL2 plan-2 S4 0.020
LL2 plan-2 C3 0.020
LL2 plan-2 N6 0.020
LL2 plan-2 C7 0.020
LL2 plan-2 H3 0.020
LL2 plan-2 N10 0.020
LL2 plan-2 HN10 0.020
LL2 plan-2 HN1A 0.020
LL2 plan-3 N10 0.020
LL2 plan-3 C7 0.020
LL2 plan-3 HN10 0.020
LL2 plan-3 HN1A 0.020
# ------------------------------------------------------
|
