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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
TBO TBO '5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer 41 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TBO
#
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
TBO CL8 CL CL 0.000 0.000 0.000 0.000
TBO C8 C CR6 0.000 -1.532 0.050 -0.814
TBO C9 C CR16 0.000 -1.570 0.178 -2.188
TBO H9 H H 0.000 -0.648 0.293 -2.743
TBO C10 C CR16 0.000 -2.777 0.163 -2.858
TBO H10 H H 0.000 -2.806 0.256 -3.937
TBO C1A C CR56 0.000 -3.952 0.025 -2.131
TBO C7A C CR6 0.000 -2.714 -0.042 -0.070
TBO C3A C CR56 0.000 -3.901 0.043 -0.732
TBO C7 C CH2 0.000 -2.523 -0.224 1.419
TBO H71 H H 0.000 -1.528 0.145 1.678
TBO H72 H H 0.000 -2.582 -1.293 1.637
TBO N6 N NT 0.000 -3.520 0.484 2.195
TBO C12 C CH2 0.000 -3.150 0.322 3.607
TBO H121 H H 0.000 -3.233 -0.730 3.886
TBO H122 H H 0.000 -3.822 0.916 4.229
TBO C13 C C1 0.000 -1.732 0.787 3.811
TBO H13 H H 0.000 -1.430 1.761 3.465
TBO C14 C C 0.000 -0.866 0.008 4.411
TBO C16 C CH3 0.000 -1.325 -1.282 5.042
TBO H163 H H 0.000 -0.758 -2.088 4.653
TBO H162 H H 0.000 -1.190 -1.230 6.092
TBO H161 H H 0.000 -2.351 -1.436 4.827
TBO C15 C CH3 0.000 0.587 0.398 4.468
TBO H153 H H 0.000 0.968 0.492 3.484
TBO H152 H H 0.000 0.686 1.324 4.974
TBO H151 H H 0.000 1.134 -0.347 4.987
TBO C5 C CH1 0.000 -4.827 -0.071 2.049
TBO H5 H H 0.000 -4.730 -1.140 1.814
TBO C11 C CH3 0.000 -5.571 0.073 3.377
TBO H113 H H 0.000 -5.087 -0.507 4.120
TBO H112 H H 0.000 -5.575 1.091 3.673
TBO H111 H H 0.000 -6.569 -0.264 3.263
TBO C4 C CH2 0.000 -5.640 0.586 0.970
TBO H41 H H 0.000 -5.463 1.663 1.003
TBO H42 H H 0.000 -6.697 0.386 1.156
TBO N3 N NR5 0.000 -5.271 0.073 -0.341
TBO C2 C CR5 0.000 -6.011 -0.301 -1.380
TBO S2 S S1 0.000 -7.611 -0.906 -1.305
TBO N1 N NR15 0.000 -5.285 -0.122 -2.502
TBO HN1 H H 0.000 -5.656 -0.099 -3.473
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
TBO CL8 n/a C8 START
TBO C8 CL8 C7A .
TBO C9 C8 C10 .
TBO H9 C9 . .
TBO C10 C9 C1A .
TBO H10 C10 . .
TBO C1A C10 . .
TBO C7A C8 C7 .
TBO C3A C7A . .
TBO C7 C7A N6 .
TBO H71 C7 . .
TBO H72 C7 . .
TBO N6 C7 C5 .
TBO C12 N6 C13 .
TBO H121 C12 . .
TBO H122 C12 . .
TBO C13 C12 C14 .
TBO H13 C13 . .
TBO C14 C13 C15 .
TBO C16 C14 H161 .
TBO H163 C16 . .
TBO H162 C16 . .
TBO H161 C16 . .
TBO C15 C14 H151 .
TBO H153 C15 . .
TBO H152 C15 . .
TBO H151 C15 . .
TBO C5 N6 C4 .
TBO H5 C5 . .
TBO C11 C5 H111 .
TBO H113 C11 . .
TBO H112 C11 . .
TBO H111 C11 . .
TBO C4 C5 N3 .
TBO H41 C4 . .
TBO H42 C4 . .
TBO N3 C4 C2 .
TBO C2 N3 N1 .
TBO S2 C2 . .
TBO N1 C2 HN1 .
TBO HN1 N1 . END
TBO N1 C1A . ADD
TBO C1A C3A . ADD
TBO N3 C3A . 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
TBO N1 C1A single 1.340 0.020
TBO N1 C2 single 1.340 0.020
TBO HN1 N1 single 1.040 0.020
TBO C1A C3A double 1.490 0.020
TBO C1A C10 single 1.390 0.020
TBO S2 C2 double 1.645 0.020
TBO C2 N3 single 1.337 0.020
TBO N3 C3A single 1.337 0.020
TBO N3 C4 single 1.462 0.020
TBO C3A C7A single 1.490 0.020
TBO C4 C5 single 1.524 0.020
TBO H41 C4 single 1.092 0.020
TBO H42 C4 single 1.092 0.020
TBO C5 N6 single 1.469 0.020
TBO C11 C5 single 1.524 0.020
TBO H5 C5 single 1.099 0.020
TBO N6 C7 single 1.469 0.020
TBO C12 N6 single 1.469 0.020
TBO C7 C7A single 1.511 0.020
TBO H71 C7 single 1.092 0.020
TBO H72 C7 single 1.092 0.020
TBO C7A C8 double 1.487 0.020
TBO C8 CL8 single 1.795 0.020
TBO C9 C8 single 1.390 0.020
TBO C10 C9 double 1.390 0.020
TBO H9 C9 single 1.083 0.020
TBO H10 C10 single 1.083 0.020
TBO H111 C11 single 1.059 0.020
TBO H112 C11 single 1.059 0.020
TBO H113 C11 single 1.059 0.020
TBO C13 C12 single 1.510 0.020
TBO H121 C12 single 1.092 0.020
TBO H122 C12 single 1.092 0.020
TBO C14 C13 double 1.340 0.020
TBO H13 C13 single 1.077 0.020
TBO C15 C14 single 1.500 0.020
TBO C16 C14 single 1.500 0.020
TBO H151 C15 single 1.059 0.020
TBO H152 C15 single 1.059 0.020
TBO H153 C15 single 1.059 0.020
TBO H161 C16 single 1.059 0.020
TBO H162 C16 single 1.059 0.020
TBO H163 C16 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
TBO CL8 C8 C9 120.000 3.000
TBO CL8 C8 C7A 120.000 3.000
TBO C9 C8 C7A 120.000 3.000
TBO C8 C9 H9 120.000 3.000
TBO C8 C9 C10 120.000 3.000
TBO H9 C9 C10 120.000 3.000
TBO C9 C10 H10 120.000 3.000
TBO C9 C10 C1A 120.000 3.000
TBO H10 C10 C1A 120.000 3.000
TBO C10 C1A N1 132.000 3.000
TBO C10 C1A C3A 120.000 3.000
TBO N1 C1A C3A 108.000 3.000
TBO C8 C7A C3A 120.000 3.000
TBO C8 C7A C7 120.000 3.000
TBO C3A C7A C7 120.000 3.000
TBO C7A C3A C1A 120.000 3.000
TBO C7A C3A N3 120.000 3.000
TBO C1A C3A N3 108.000 3.000
TBO C7A C7 H71 109.470 3.000
TBO C7A C7 H72 109.470 3.000
TBO C7A C7 N6 109.500 3.000
TBO H71 C7 H72 107.900 3.000
TBO H71 C7 N6 109.470 3.000
TBO H72 C7 N6 109.470 3.000
TBO C7 N6 C12 109.470 3.000
TBO C7 N6 C5 109.470 3.000
TBO C12 N6 C5 109.470 3.000
TBO N6 C12 H121 109.470 3.000
TBO N6 C12 H122 109.470 3.000
TBO N6 C12 C13 109.500 3.000
TBO H121 C12 H122 107.900 3.000
TBO H121 C12 C13 109.470 3.000
TBO H122 C12 C13 109.470 3.000
TBO C12 C13 H13 120.000 3.000
TBO C12 C13 C14 120.500 3.000
TBO H13 C13 C14 120.000 3.000
TBO C13 C14 C16 120.000 3.000
TBO C13 C14 C15 120.000 3.000
TBO C16 C14 C15 120.000 3.000
TBO C14 C16 H163 109.470 3.000
TBO C14 C16 H162 109.470 3.000
TBO C14 C16 H161 109.470 3.000
TBO H163 C16 H162 109.470 3.000
TBO H163 C16 H161 109.470 3.000
TBO H162 C16 H161 109.470 3.000
TBO C14 C15 H153 109.470 3.000
TBO C14 C15 H152 109.470 3.000
TBO C14 C15 H151 109.470 3.000
TBO H153 C15 H152 109.470 3.000
TBO H153 C15 H151 109.470 3.000
TBO H152 C15 H151 109.470 3.000
TBO N6 C5 H5 109.500 3.000
TBO N6 C5 C11 109.500 3.000
TBO N6 C5 C4 109.500 3.000
TBO H5 C5 C11 108.340 3.000
TBO H5 C5 C4 108.340 3.000
TBO C11 C5 C4 111.000 3.000
TBO C5 C11 H113 109.470 3.000
TBO C5 C11 H112 109.470 3.000
TBO C5 C11 H111 109.470 3.000
TBO H113 C11 H112 109.470 3.000
TBO H113 C11 H111 109.470 3.000
TBO H112 C11 H111 109.470 3.000
TBO C5 C4 H41 109.470 3.000
TBO C5 C4 H42 109.470 3.000
TBO C5 C4 N3 109.500 3.000
TBO H41 C4 H42 107.900 3.000
TBO H41 C4 N3 109.500 3.000
TBO H42 C4 N3 109.500 3.000
TBO C4 N3 C2 126.000 3.000
TBO C4 N3 C3A 126.000 3.000
TBO C2 N3 C3A 108.000 3.000
TBO N3 C2 S2 126.000 3.000
TBO N3 C2 N1 108.000 3.000
TBO S2 C2 N1 126.000 3.000
TBO C2 N1 HN1 126.000 3.000
TBO C2 N1 C1A 108.000 3.000
TBO HN1 N1 C1A 126.000 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
TBO CONST_1 CL8 C8 C9 C10 180.000 0.000 0
TBO CONST_2 C8 C9 C10 C1A 0.000 0.000 0
TBO CONST_3 C9 C10 C1A N1 180.000 0.000 0
TBO CONST_4 C10 C1A C3A C7A 0.000 0.000 0
TBO CONST_5 CL8 C8 C7A C7 0.000 0.000 0
TBO CONST_6 C8 C7A C3A C1A 0.000 0.000 0
TBO var_1 C8 C7A C7 N6 143.437 20.000 2
TBO var_2 C7A C7 N6 C5 68.203 20.000 1
TBO var_3 C7 N6 C12 C13 54.801 20.000 1
TBO var_4 N6 C12 C13 C14 -128.214 20.000 1
TBO CONST_7 C12 C13 C14 C15 172.583 0.000 0
TBO var_5 C13 C14 C16 H161 5.269 20.000 1
TBO var_6 C13 C14 C15 H151 179.998 20.000 1
TBO var_7 C7 N6 C5 C4 -93.228 20.000 1
TBO var_8 N6 C5 C11 H111 175.524 20.000 3
TBO var_9 N6 C5 C4 N3 80.281 20.000 3
TBO var_10 C5 C4 N3 C2 136.046 20.000 1
TBO CONST_8 C4 N3 C3A C7A 30.000 0.000 0
TBO CONST_9 C4 N3 C2 N1 150.000 0.000 0
TBO CONST_10 N3 C2 N1 C1A 30.000 0.000 0
TBO CONST_11 C2 N1 C1A C10 180.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TBO chir_01 C5 C4 N6 C11 negativ
TBO chir_02 N6 C5 C7 C12 positiv
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
TBO plan-1 N1 0.020
TBO plan-1 C1A 0.020
TBO plan-1 C2 0.020
TBO plan-1 HN1 0.020
TBO plan-1 N3 0.020
TBO plan-1 C3A 0.020
TBO plan-1 C10 0.020
TBO plan-1 C7A 0.020
TBO plan-1 C8 0.020
TBO plan-1 C9 0.020
TBO plan-1 S2 0.020
TBO plan-1 C4 0.020
TBO plan-1 C7 0.020
TBO plan-1 CL8 0.020
TBO plan-1 H9 0.020
TBO plan-1 H10 0.020
TBO plan-2 C13 0.020
TBO plan-2 C12 0.020
TBO plan-2 C14 0.020
TBO plan-2 H13 0.020
TBO plan-2 C15 0.020
TBO plan-2 C16 0.020
# ------------------------------------------------------
|
