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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
2T5 2T5 '[(8H-indeno[1,2-d][1,3]thiazol-4-ylo' non-polymer 28 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2T5
#
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
2T5 O3 O O 0.000 0.000 0.000 0.000
2T5 P1 P P 0.000 -0.390 -1.207 -0.763
2T5 O2 O OH1 0.000 -0.656 -2.424 0.256
2T5 HO2 H H 0.000 -0.921 -3.289 -0.083
2T5 O4 O OH1 0.000 0.794 -1.606 -1.779
2T5 HO4 H H 0.000 1.673 -1.820 -1.437
2T5 C5 C CH2 0.000 -1.911 -0.862 -1.707
2T5 H5 H H 0.000 -2.198 -1.752 -2.271
2T5 H5A H H 0.000 -1.729 -0.037 -2.399
2T5 O6 O O2 0.000 -2.962 -0.508 -0.805
2T5 C7 C CR6 0.000 -2.913 0.735 -0.258
2T5 C12 C CR16 0.000 -1.874 1.595 -0.576
2T5 H12 H H 0.000 -1.097 1.274 -1.259
2T5 C11 C CR16 0.000 -1.826 2.861 -0.024
2T5 H11 H H 0.000 -1.016 3.531 -0.282
2T5 C10 C CR16 0.000 -2.809 3.274 0.858
2T5 H10 H H 0.000 -2.765 4.266 1.292
2T5 C9 C CR56 0.000 -3.844 2.424 1.185
2T5 C13 C CH2 0.000 -5.041 2.568 2.090
2T5 H13 H H 0.000 -5.692 3.381 1.761
2T5 H13A H H 0.000 -4.738 2.743 3.125
2T5 C14 C CR55 0.000 -5.784 1.256 1.995
2T5 S16 S S2 0.000 -7.208 0.407 2.593
2T5 C17 C CR15 0.000 -6.794 -0.965 1.662
2T5 H17 H H 0.000 -7.365 -1.885 1.631
2T5 N18 N NRD5 0.000 -5.714 -0.752 1.005
2T5 C15 C CR55 0.000 -5.118 0.441 1.148
2T5 C8 C CR56 0.000 -3.907 1.150 0.633
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
2T5 O3 n/a P1 START
2T5 P1 O3 C5 .
2T5 O2 P1 HO2 .
2T5 HO2 O2 . .
2T5 O4 P1 HO4 .
2T5 HO4 O4 . .
2T5 C5 P1 O6 .
2T5 H5 C5 . .
2T5 H5A C5 . .
2T5 O6 C5 C7 .
2T5 C7 O6 C12 .
2T5 C12 C7 C11 .
2T5 H12 C12 . .
2T5 C11 C12 C10 .
2T5 H11 C11 . .
2T5 C10 C11 C9 .
2T5 H10 C10 . .
2T5 C9 C10 C13 .
2T5 C13 C9 C14 .
2T5 H13 C13 . .
2T5 H13A C13 . .
2T5 C14 C13 S16 .
2T5 S16 C14 C17 .
2T5 C17 S16 N18 .
2T5 H17 C17 . .
2T5 N18 C17 C15 .
2T5 C15 N18 C8 .
2T5 C8 C15 . END
2T5 C7 C8 . ADD
2T5 C8 C9 . ADD
2T5 C14 C15 . 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
2T5 O2 P1 single 1.610 0.020
2T5 P1 O3 double 1.480 0.020
2T5 O4 P1 single 1.610 0.020
2T5 C5 P1 single 1.812 0.020
2T5 O6 C5 single 1.426 0.020
2T5 C7 O6 single 1.370 0.020
2T5 C7 C8 double 1.490 0.020
2T5 C12 C7 single 1.390 0.020
2T5 C8 C9 single 1.490 0.020
2T5 C8 C15 single 1.390 0.020
2T5 C9 C10 double 1.390 0.020
2T5 C13 C9 single 1.457 0.020
2T5 C10 C11 single 1.390 0.020
2T5 C11 C12 double 1.390 0.020
2T5 C14 C13 single 1.457 0.020
2T5 C14 C15 double 1.390 0.020
2T5 S16 C14 single 1.695 0.020
2T5 C15 N18 single 1.397 0.020
2T5 C17 S16 single 1.745 0.020
2T5 N18 C17 double 1.350 0.020
2T5 HO2 O2 single 0.967 0.020
2T5 HO4 O4 single 0.967 0.020
2T5 H5 C5 single 1.092 0.020
2T5 H5A C5 single 1.092 0.020
2T5 H10 C10 single 1.083 0.020
2T5 H11 C11 single 1.083 0.020
2T5 H12 C12 single 1.083 0.020
2T5 H13 C13 single 1.092 0.020
2T5 H13A C13 single 1.092 0.020
2T5 H17 C17 single 1.083 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
2T5 O3 P1 O2 109.500 3.000
2T5 O3 P1 O4 109.500 3.000
2T5 O3 P1 C5 109.500 3.000
2T5 O2 P1 O4 109.500 3.000
2T5 O2 P1 C5 109.500 3.000
2T5 O4 P1 C5 109.500 3.000
2T5 P1 O2 HO2 120.000 3.000
2T5 P1 O4 HO4 120.000 3.000
2T5 P1 C5 H5 109.500 3.000
2T5 P1 C5 H5A 109.500 3.000
2T5 P1 C5 O6 109.500 3.000
2T5 H5 C5 H5A 107.900 3.000
2T5 H5 C5 O6 109.470 3.000
2T5 H5A C5 O6 109.470 3.000
2T5 C5 O6 C7 120.000 3.000
2T5 O6 C7 C12 120.000 3.000
2T5 O6 C7 C8 120.000 3.000
2T5 C12 C7 C8 120.000 3.000
2T5 C7 C12 H12 120.000 3.000
2T5 C7 C12 C11 120.000 3.000
2T5 H12 C12 C11 120.000 3.000
2T5 C12 C11 H11 120.000 3.000
2T5 C12 C11 C10 120.000 3.000
2T5 H11 C11 C10 120.000 3.000
2T5 C11 C10 H10 120.000 3.000
2T5 C11 C10 C9 120.000 3.000
2T5 H10 C10 C9 120.000 3.000
2T5 C10 C9 C13 120.000 3.000
2T5 C10 C9 C8 120.000 3.000
2T5 C13 C9 C8 120.000 3.000
2T5 C9 C13 H13 109.500 3.000
2T5 C9 C13 H13A 109.500 3.000
2T5 C9 C13 C14 109.500 3.000
2T5 H13 C13 H13A 107.900 3.000
2T5 H13 C13 C14 109.500 3.000
2T5 H13A C13 C14 109.500 3.000
2T5 C13 C14 S16 108.000 3.000
2T5 C13 C14 C15 108.000 3.000
2T5 S16 C14 C15 108.000 3.000
2T5 C14 S16 C17 90.359 3.000
2T5 S16 C17 H17 108.000 3.000
2T5 S16 C17 N18 108.000 3.000
2T5 H17 C17 N18 126.000 3.000
2T5 C17 N18 C15 108.000 3.000
2T5 N18 C15 C8 108.000 3.000
2T5 N18 C15 C14 108.000 3.000
2T5 C8 C15 C14 108.000 3.000
2T5 C15 C8 C7 120.000 3.000
2T5 C15 C8 C9 120.000 3.000
2T5 C7 C8 C9 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
2T5 var_1 O3 P1 O2 HO2 179.971 20.000 1
2T5 var_2 O3 P1 O4 HO4 60.001 20.000 1
2T5 var_3 O3 P1 C5 O6 -60.050 20.000 1
2T5 var_4 P1 C5 O6 C7 75.012 20.000 1
2T5 var_5 C5 O6 C7 C12 -0.237 20.000 1
2T5 CONST_1 O6 C7 C8 C15 0.000 0.000 0
2T5 CONST_2 O6 C7 C12 C11 180.000 0.000 0
2T5 CONST_3 C7 C12 C11 C10 0.000 0.000 0
2T5 CONST_4 C12 C11 C10 C9 0.000 0.000 0
2T5 CONST_5 C11 C10 C9 C13 180.000 0.000 0
2T5 CONST_6 C10 C9 C13 C14 180.000 0.000 0
2T5 CONST_7 C9 C13 C14 S16 180.000 0.000 0
2T5 CONST_8 C13 C14 C15 N18 180.000 0.000 0
2T5 CONST_9 C13 C14 S16 C17 180.000 0.000 0
2T5 CONST_10 C14 S16 C17 N18 0.000 0.000 0
2T5 CONST_11 S16 C17 N18 C15 0.000 0.000 0
2T5 CONST_12 C17 N18 C15 C8 180.000 0.000 0
2T5 CONST_13 N18 C15 C8 C7 0.000 0.000 0
2T5 CONST_14 C15 C8 C9 C10 180.000 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
2T5 plan-1 C7 0.020
2T5 plan-1 O6 0.020
2T5 plan-1 C8 0.020
2T5 plan-1 C12 0.020
2T5 plan-1 C10 0.020
2T5 plan-1 C11 0.020
2T5 plan-1 C9 0.020
2T5 plan-1 C15 0.020
2T5 plan-1 C13 0.020
2T5 plan-1 H10 0.020
2T5 plan-1 H11 0.020
2T5 plan-1 H12 0.020
2T5 plan-1 C14 0.020
2T5 plan-1 N18 0.020
2T5 plan-1 C17 0.020
2T5 plan-1 S16 0.020
2T5 plan-1 H17 0.020
# ------------------------------------------------------
|
