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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
TTB TTB '"4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,' non-polymer 53 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TTB
#
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
TTB O1 O OC -0.500 0.000 0.000 0.000
TTB C8 C C 0.000 -1.013 -0.127 0.723
TTB O O OC -0.500 -0.882 -0.330 1.951
TTB C7 C CR6 0.000 -2.361 -0.036 0.130
TTB C6 C CR16 0.000 -3.491 -0.176 0.940
TTB H6 H H 0.000 -3.378 -0.356 2.002
TTB C5 C CR16 0.000 -4.739 -0.087 0.391
TTB H5 H H 0.000 -5.616 -0.188 1.019
TTB C9 C CR16 0.000 -2.506 0.193 -1.242
TTB H9 H H 0.000 -1.629 0.302 -1.868
TTB C10 C CR16 0.000 -3.753 0.277 -1.791
TTB H10 H H 0.000 -3.865 0.454 -2.854
TTB C4 C CR6 0.000 -4.886 0.136 -0.981
TTB C3 C C1 0.000 -6.230 0.228 -1.574
TTB H3 H H 0.000 -6.426 0.942 -2.356
TTB C2 C C 0.000 -7.212 -0.580 -1.139
TTB C C CH3 0.000 -6.897 -1.702 -0.184
TTB H3A H H 0.000 -7.369 -1.518 0.747
TTB H2 H H 0.000 -7.251 -2.617 -0.583
TTB H1 H H 0.000 -5.849 -1.762 -0.041
TTB C11 C CR6 0.000 -8.595 -0.367 -1.596
TTB C16 C CR16 0.000 -9.608 -0.101 -0.676
TTB H16 H H 0.000 -9.375 -0.054 0.381
TTB C15 C CR6 0.000 -10.910 0.104 -1.103
TTB C17 C CT 0.000 -11.954 0.381 -0.053
TTB C18 C CH3 0.000 -12.336 -0.929 0.637
TTB H183 H H 0.000 -13.071 -0.739 1.376
TTB H182 H H 0.000 -12.724 -1.607 -0.079
TTB H181 H H 0.000 -11.478 -1.352 1.094
TTB C19 C CH3 0.000 -11.381 1.349 0.984
TTB H193 H H 0.000 -11.107 2.255 0.509
TTB H192 H H 0.000 -12.112 1.548 1.725
TTB H191 H H 0.000 -10.527 0.917 1.438
TTB C20 C CH2 0.000 -13.199 0.999 -0.685
TTB H201 H H 0.000 -12.975 2.005 -1.044
TTB H202 H H 0.000 -14.005 1.048 0.051
TTB C21 C CH2 0.000 -13.632 0.119 -1.861
TTB H211 H H 0.000 -14.611 0.438 -2.225
TTB H212 H H 0.000 -13.685 -0.925 -1.546
TTB C22 C CT 0.000 -12.601 0.263 -2.978
TTB C24 C CH3 0.000 -12.895 -0.762 -4.073
TTB H243 H H 0.000 -12.843 -1.739 -3.667
TTB H242 H H 0.000 -13.866 -0.595 -4.463
TTB H241 H H 0.000 -12.182 -0.665 -4.850
TTB C23 C CH3 0.000 -12.694 1.671 -3.569
TTB H233 H H 0.000 -13.666 1.827 -3.962
TTB H232 H H 0.000 -12.501 2.387 -2.812
TTB H231 H H 0.000 -11.980 1.778 -4.345
TTB C14 C CR6 0.000 -11.209 0.039 -2.447
TTB C13 C CR16 0.000 -10.205 -0.237 -3.368
TTB H13 H H 0.000 -10.446 -0.293 -4.422
TTB C12 C CR16 0.000 -8.908 -0.439 -2.956
TTB H12 H H 0.000 -8.133 -0.653 -3.682
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
TTB O1 n/a C8 START
TTB C8 O1 C7 .
TTB O C8 . .
TTB C7 C8 C9 .
TTB C6 C7 C5 .
TTB H6 C6 . .
TTB C5 C6 H5 .
TTB H5 C5 . .
TTB C9 C7 C10 .
TTB H9 C9 . .
TTB C10 C9 C4 .
TTB H10 C10 . .
TTB C4 C10 C3 .
TTB C3 C4 C2 .
TTB H3 C3 . .
TTB C2 C3 C11 .
TTB C C2 H1 .
TTB H3A C . .
TTB H2 C . .
TTB H1 C . .
TTB C11 C2 C16 .
TTB C16 C11 C15 .
TTB H16 C16 . .
TTB C15 C16 C17 .
TTB C17 C15 C20 .
TTB C18 C17 H181 .
TTB H183 C18 . .
TTB H182 C18 . .
TTB H181 C18 . .
TTB C19 C17 H191 .
TTB H193 C19 . .
TTB H192 C19 . .
TTB H191 C19 . .
TTB C20 C17 C21 .
TTB H201 C20 . .
TTB H202 C20 . .
TTB C21 C20 C22 .
TTB H211 C21 . .
TTB H212 C21 . .
TTB C22 C21 C14 .
TTB C24 C22 H241 .
TTB H243 C24 . .
TTB H242 C24 . .
TTB H241 C24 . .
TTB C23 C22 H231 .
TTB H233 C23 . .
TTB H232 C23 . .
TTB H231 C23 . .
TTB C14 C22 C13 .
TTB C13 C14 C12 .
TTB H13 C13 . .
TTB C12 C13 H12 .
TTB H12 C12 . END
TTB C4 C5 . ADD
TTB C11 C12 . ADD
TTB 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
TTB C C2 single 1.500 0.020
TTB H1 C single 1.059 0.020
TTB H2 C single 1.059 0.020
TTB H3A C single 1.059 0.020
TTB C2 C3 double 1.340 0.020
TTB C11 C2 single 1.500 0.020
TTB C3 C4 single 1.480 0.020
TTB H3 C3 single 1.077 0.020
TTB C4 C5 double 1.390 0.020
TTB C4 C10 single 1.390 0.020
TTB C5 C6 single 1.390 0.020
TTB H5 C5 single 1.083 0.020
TTB C6 C7 double 1.390 0.020
TTB H6 C6 single 1.083 0.020
TTB C7 C8 single 1.500 0.020
TTB C9 C7 single 1.390 0.020
TTB O C8 deloc 1.250 0.020
TTB C8 O1 deloc 1.250 0.020
TTB C10 C9 double 1.390 0.020
TTB H9 C9 single 1.083 0.020
TTB H10 C10 single 1.083 0.020
TTB C11 C12 double 1.390 0.020
TTB C16 C11 single 1.390 0.020
TTB C12 C13 single 1.390 0.020
TTB H12 C12 single 1.083 0.020
TTB C13 C14 double 1.390 0.020
TTB H13 C13 single 1.083 0.020
TTB C14 C15 single 1.487 0.020
TTB C14 C22 single 1.500 0.020
TTB C15 C16 double 1.390 0.020
TTB C17 C15 single 1.500 0.020
TTB H16 C16 single 1.083 0.020
TTB C18 C17 single 1.524 0.020
TTB C19 C17 single 1.524 0.020
TTB C20 C17 single 1.524 0.020
TTB H181 C18 single 1.059 0.020
TTB H182 C18 single 1.059 0.020
TTB H183 C18 single 1.059 0.020
TTB H191 C19 single 1.059 0.020
TTB H192 C19 single 1.059 0.020
TTB H193 C19 single 1.059 0.020
TTB C21 C20 single 1.524 0.020
TTB H201 C20 single 1.092 0.020
TTB H202 C20 single 1.092 0.020
TTB C22 C21 single 1.524 0.020
TTB H211 C21 single 1.092 0.020
TTB H212 C21 single 1.092 0.020
TTB C23 C22 single 1.524 0.020
TTB C24 C22 single 1.524 0.020
TTB H231 C23 single 1.059 0.020
TTB H232 C23 single 1.059 0.020
TTB H233 C23 single 1.059 0.020
TTB H241 C24 single 1.059 0.020
TTB H242 C24 single 1.059 0.020
TTB H243 C24 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
TTB O1 C8 O 123.000 3.000
TTB O1 C8 C7 120.000 3.000
TTB O C8 C7 120.000 3.000
TTB C8 C7 C6 120.000 3.000
TTB C8 C7 C9 120.000 3.000
TTB C6 C7 C9 120.000 3.000
TTB C7 C6 H6 120.000 3.000
TTB C7 C6 C5 120.000 3.000
TTB H6 C6 C5 120.000 3.000
TTB C6 C5 H5 120.000 3.000
TTB C6 C5 C4 120.000 3.000
TTB H5 C5 C4 120.000 3.000
TTB C7 C9 H9 120.000 3.000
TTB C7 C9 C10 120.000 3.000
TTB H9 C9 C10 120.000 3.000
TTB C9 C10 H10 120.000 3.000
TTB C9 C10 C4 120.000 3.000
TTB H10 C10 C4 120.000 3.000
TTB C10 C4 C3 120.000 3.000
TTB C10 C4 C5 120.000 3.000
TTB C3 C4 C5 120.000 3.000
TTB C4 C3 H3 120.000 3.000
TTB C4 C3 C2 120.000 3.000
TTB H3 C3 C2 120.000 3.000
TTB C3 C2 C 120.000 3.000
TTB C3 C2 C11 120.000 3.000
TTB C C2 C11 120.000 3.000
TTB C2 C H3A 109.470 3.000
TTB C2 C H2 109.470 3.000
TTB C2 C H1 109.470 3.000
TTB H3A C H2 109.470 3.000
TTB H3A C H1 109.470 3.000
TTB H2 C H1 109.470 3.000
TTB C2 C11 C16 120.000 3.000
TTB C2 C11 C12 120.000 3.000
TTB C16 C11 C12 120.000 3.000
TTB C11 C16 H16 120.000 3.000
TTB C11 C16 C15 120.000 3.000
TTB H16 C16 C15 120.000 3.000
TTB C16 C15 C17 120.000 3.000
TTB C16 C15 C14 120.000 3.000
TTB C17 C15 C14 120.000 3.000
TTB C15 C17 C18 109.500 3.000
TTB C15 C17 C19 109.500 3.000
TTB C15 C17 C20 109.500 3.000
TTB C18 C17 C19 111.000 3.000
TTB C18 C17 C20 111.000 3.000
TTB C19 C17 C20 111.000 3.000
TTB C17 C18 H183 109.470 3.000
TTB C17 C18 H182 109.470 3.000
TTB C17 C18 H181 109.470 3.000
TTB H183 C18 H182 109.470 3.000
TTB H183 C18 H181 109.470 3.000
TTB H182 C18 H181 109.470 3.000
TTB C17 C19 H193 109.470 3.000
TTB C17 C19 H192 109.470 3.000
TTB C17 C19 H191 109.470 3.000
TTB H193 C19 H192 109.470 3.000
TTB H193 C19 H191 109.470 3.000
TTB H192 C19 H191 109.470 3.000
TTB C17 C20 H201 109.470 3.000
TTB C17 C20 H202 109.470 3.000
TTB C17 C20 C21 111.000 3.000
TTB H201 C20 H202 107.900 3.000
TTB H201 C20 C21 109.470 3.000
TTB H202 C20 C21 109.470 3.000
TTB C20 C21 H211 109.470 3.000
TTB C20 C21 H212 109.470 3.000
TTB C20 C21 C22 111.000 3.000
TTB H211 C21 H212 107.900 3.000
TTB H211 C21 C22 109.470 3.000
TTB H212 C21 C22 109.470 3.000
TTB C21 C22 C24 111.000 3.000
TTB C21 C22 C23 111.000 3.000
TTB C21 C22 C14 109.500 3.000
TTB C24 C22 C23 111.000 3.000
TTB C24 C22 C14 109.500 3.000
TTB C23 C22 C14 109.500 3.000
TTB C22 C24 H243 109.470 3.000
TTB C22 C24 H242 109.470 3.000
TTB C22 C24 H241 109.470 3.000
TTB H243 C24 H242 109.470 3.000
TTB H243 C24 H241 109.470 3.000
TTB H242 C24 H241 109.470 3.000
TTB C22 C23 H233 109.470 3.000
TTB C22 C23 H232 109.470 3.000
TTB C22 C23 H231 109.470 3.000
TTB H233 C23 H232 109.470 3.000
TTB H233 C23 H231 109.470 3.000
TTB H232 C23 H231 109.470 3.000
TTB C22 C14 C13 120.000 3.000
TTB C22 C14 C15 120.000 3.000
TTB C13 C14 C15 120.000 3.000
TTB C14 C13 H13 120.000 3.000
TTB C14 C13 C12 120.000 3.000
TTB H13 C13 C12 120.000 3.000
TTB C13 C12 H12 120.000 3.000
TTB C13 C12 C11 120.000 3.000
TTB 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
TTB var_1 O1 C8 C7 C9 -0.001 20.000 1
TTB CONST_1 C8 C7 C6 C5 180.000 0.000 0
TTB CONST_2 C7 C6 C5 C4 0.000 0.000 0
TTB CONST_3 C8 C7 C9 C10 180.000 0.000 0
TTB CONST_4 C7 C9 C10 C4 0.000 0.000 0
TTB CONST_5 C9 C10 C4 C3 180.000 0.000 0
TTB CONST_6 C10 C4 C5 C6 0.000 0.000 0
TTB var_2 C10 C4 C3 C2 141.821 20.000 1
TTB CONST_7 C4 C3 C2 C11 171.639 0.000 0
TTB var_3 C3 C2 C H1 -5.535 20.000 1
TTB var_4 C3 C2 C11 C16 -120.297 20.000 1
TTB CONST_8 C2 C11 C12 C13 180.000 0.000 0
TTB CONST_9 C2 C11 C16 C15 180.000 0.000 0
TTB CONST_10 C11 C16 C15 C17 180.000 0.000 0
TTB var_5 C16 C15 C17 C20 150.000 20.000 1
TTB var_6 C15 C17 C18 H181 60.036 20.000 1
TTB var_7 C15 C17 C19 H191 -60.005 20.000 1
TTB var_8 C15 C17 C20 C21 60.000 20.000 1
TTB var_9 C17 C20 C21 C22 -60.000 20.000 3
TTB var_10 C20 C21 C22 C14 60.000 20.000 1
TTB var_11 C21 C22 C24 H241 179.975 20.000 1
TTB var_12 C21 C22 C23 H231 179.965 20.000 1
TTB var_13 C21 C22 C14 C13 150.000 20.000 1
TTB CONST_11 C22 C14 C15 C16 180.000 0.000 0
TTB CONST_12 C22 C14 C13 C12 180.000 0.000 0
TTB CONST_13 C14 C13 C12 C11 0.000 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
TTB chir_01 C17 C15 C18 C19 negativ
TTB chir_02 C22 C14 C21 C23 negativ
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
TTB plan-1 C2 0.020
TTB plan-1 C 0.020
TTB plan-1 C3 0.020
TTB plan-1 C11 0.020
TTB plan-1 C4 0.020
TTB plan-1 H3 0.020
TTB plan-2 C4 0.020
TTB plan-2 C3 0.020
TTB plan-2 C5 0.020
TTB plan-2 C10 0.020
TTB plan-2 C6 0.020
TTB plan-2 C7 0.020
TTB plan-2 C9 0.020
TTB plan-2 H5 0.020
TTB plan-2 H6 0.020
TTB plan-2 C8 0.020
TTB plan-2 H9 0.020
TTB plan-2 H10 0.020
TTB plan-2 H3 0.020
TTB plan-3 C8 0.020
TTB plan-3 C7 0.020
TTB plan-3 O 0.020
TTB plan-3 O1 0.020
TTB plan-4 C11 0.020
TTB plan-4 C2 0.020
TTB plan-4 C12 0.020
TTB plan-4 C16 0.020
TTB plan-4 C13 0.020
TTB plan-4 C14 0.020
TTB plan-4 C15 0.020
TTB plan-4 H12 0.020
TTB plan-4 H13 0.020
TTB plan-4 C22 0.020
TTB plan-4 C17 0.020
TTB plan-4 H16 0.020
# ------------------------------------------------------
|
