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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
TBT TBT '8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRAC' non-polymer 37 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TBT
#
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
TBT O1 O OH1 0.000 0.000 0.000 0.000
TBT H1 H H 0.000 -0.299 0.359 0.847
TBT C3B C CH1 0.000 -0.876 -1.054 -0.405
TBT H3B H H 0.000 -0.871 -1.842 0.360
TBT C8B C CH1 0.000 -0.382 -1.634 -1.729
TBT H8B H H 0.000 0.687 -1.878 -1.651
TBT O2 O OH1 0.000 -1.124 -2.815 -2.041
TBT HO2 H H 0.000 -1.001 -3.467 -1.338
TBT C9C C CH1 0.000 -0.594 -0.587 -2.826
TBT H9C H H 0.000 -0.186 0.380 -2.498
TBT O3 O OH1 0.000 0.061 -1.005 -4.024
TBT H3 H H 0.000 -0.081 -0.345 -4.716
TBT C3A C CR6 0.000 -2.274 -0.511 -0.551
TBT C10 C CR16 0.000 -2.988 -0.297 0.601
TBT H10 H H 0.000 -2.542 -0.528 1.561
TBT C11 C CR66 0.000 -4.286 0.217 0.545
TBT C1A C CR16 0.000 -5.036 0.443 1.723
TBT H1A H H 0.000 -4.595 0.213 2.685
TBT C4B C CR66 0.000 -4.851 0.511 -0.716
TBT C5A C CR16 0.000 -4.106 0.282 -1.869
TBT H5A H H 0.000 -4.533 0.506 -2.838
TBT C4A C CR6 0.000 -2.834 -0.226 -1.785
TBT C4C C CH2 0.000 -2.094 -0.451 -3.080
TBT H4C2 H H 0.000 -2.277 0.397 -3.743
TBT H4C1 H H 0.000 -2.470 -1.364 -3.547
TBT C9B C CR66 0.000 -6.212 1.052 -0.768
TBT C5B C CR66 0.000 -6.910 1.256 0.443
TBT C6A C CR16 0.000 -8.212 1.771 0.403
TBT H6A H H 0.000 -8.760 1.934 1.323
TBT C2A C CR16 0.000 -6.288 0.940 1.674
TBT H2A H H 0.000 -6.831 1.101 2.597
TBT C9A C CR16 0.000 -6.827 1.364 -1.982
TBT H9A H H 0.000 -6.299 1.209 -2.915
TBT C8A C CR16 0.000 -8.099 1.865 -1.987
TBT H8A H H 0.000 -8.576 2.107 -2.929
TBT C7A C CR16 0.000 -8.786 2.067 -0.797
TBT H7A H H 0.000 -9.793 2.466 -0.823
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
TBT O1 n/a C3B START
TBT H1 O1 . .
TBT C3B O1 C3A .
TBT H3B C3B . .
TBT C8B C3B C9C .
TBT H8B C8B . .
TBT O2 C8B HO2 .
TBT HO2 O2 . .
TBT C9C C8B O3 .
TBT H9C C9C . .
TBT O3 C9C H3 .
TBT H3 O3 . .
TBT C3A C3B C10 .
TBT C10 C3A C11 .
TBT H10 C10 . .
TBT C11 C10 C4B .
TBT C1A C11 H1A .
TBT H1A C1A . .
TBT C4B C11 C9B .
TBT C5A C4B C4A .
TBT H5A C5A . .
TBT C4A C5A C4C .
TBT C4C C4A H4C1 .
TBT H4C2 C4C . .
TBT H4C1 C4C . .
TBT C9B C4B C9A .
TBT C5B C9B C2A .
TBT C6A C5B H6A .
TBT H6A C6A . .
TBT C2A C5B H2A .
TBT H2A C2A . .
TBT C9A C9B C8A .
TBT H9A C9A . .
TBT C8A C9A C7A .
TBT H8A C8A . .
TBT C7A C8A H7A .
TBT H7A C7A . END
TBT C4C C9C . ADD
TBT C3A C4A . ADD
TBT C2A C1A . ADD
TBT C6A C7A . 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
TBT C4C C9C single 1.524 0.020
TBT C4C C4A single 1.511 0.020
TBT H4C1 C4C single 1.092 0.020
TBT H4C2 C4C single 1.092 0.020
TBT O3 C9C single 1.432 0.020
TBT C9C C8B single 1.524 0.020
TBT H9C C9C single 1.099 0.020
TBT H3 O3 single 0.967 0.020
TBT O2 C8B single 1.432 0.020
TBT C8B C3B single 1.524 0.020
TBT H8B C8B single 1.099 0.020
TBT HO2 O2 single 0.967 0.020
TBT C3B O1 single 1.432 0.020
TBT C3A C3B single 1.480 0.020
TBT H3B C3B single 1.099 0.020
TBT H1 O1 single 0.967 0.020
TBT C3A C4A double 1.487 0.020
TBT C10 C3A single 1.390 0.020
TBT C2A C1A double 1.390 0.020
TBT C2A C5B single 1.390 0.020
TBT H2A C2A single 1.083 0.020
TBT C4A C5A single 1.390 0.020
TBT C1A C11 single 1.390 0.020
TBT H1A C1A single 1.083 0.020
TBT C5A C4B double 1.390 0.020
TBT H5A C5A single 1.083 0.020
TBT C9B C4B single 1.490 0.020
TBT C4B C11 single 1.490 0.020
TBT C6A C7A double 1.390 0.020
TBT C6A C5B single 1.390 0.020
TBT H6A C6A single 1.083 0.020
TBT C7A C8A single 1.390 0.020
TBT H7A C7A single 1.083 0.020
TBT C8A C9A double 1.390 0.020
TBT H8A C8A single 1.083 0.020
TBT C5B C9B double 1.490 0.020
TBT C9A C9B single 1.390 0.020
TBT C11 C10 double 1.390 0.020
TBT H9A C9A single 1.083 0.020
TBT H10 C10 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
TBT H1 O1 C3B 109.470 3.000
TBT O1 C3B H3B 109.470 3.000
TBT O1 C3B C8B 109.470 3.000
TBT O1 C3B C3A 109.470 3.000
TBT H3B C3B C8B 108.340 3.000
TBT H3B C3B C3A 109.470 3.000
TBT C8B C3B C3A 109.470 3.000
TBT C3B C8B H8B 108.340 3.000
TBT C3B C8B O2 109.470 3.000
TBT C3B C8B C9C 111.000 3.000
TBT H8B C8B O2 109.470 3.000
TBT H8B C8B C9C 108.340 3.000
TBT O2 C8B C9C 109.470 3.000
TBT C8B O2 HO2 109.470 3.000
TBT C8B C9C H9C 108.340 3.000
TBT C8B C9C O3 109.470 3.000
TBT C8B C9C C4C 111.000 3.000
TBT H9C C9C O3 109.470 3.000
TBT H9C C9C C4C 108.340 3.000
TBT O3 C9C C4C 109.470 3.000
TBT C9C O3 H3 109.470 3.000
TBT C3B C3A C10 120.000 3.000
TBT C3B C3A C4A 120.000 3.000
TBT C10 C3A C4A 120.000 3.000
TBT C3A C10 H10 120.000 3.000
TBT C3A C10 C11 120.000 3.000
TBT H10 C10 C11 120.000 3.000
TBT C10 C11 C1A 120.000 3.000
TBT C10 C11 C4B 120.000 3.000
TBT C1A C11 C4B 120.000 3.000
TBT C11 C1A H1A 120.000 3.000
TBT C11 C1A C2A 120.000 3.000
TBT H1A C1A C2A 120.000 3.000
TBT C11 C4B C5A 120.000 3.000
TBT C11 C4B C9B 120.000 3.000
TBT C5A C4B C9B 120.000 3.000
TBT C4B C5A H5A 120.000 3.000
TBT C4B C5A C4A 120.000 3.000
TBT H5A C5A C4A 120.000 3.000
TBT C5A C4A C4C 120.000 3.000
TBT C5A C4A C3A 120.000 3.000
TBT C4C C4A C3A 120.000 3.000
TBT C4A C4C H4C2 109.470 3.000
TBT C4A C4C H4C1 109.470 3.000
TBT C4A C4C C9C 109.470 3.000
TBT H4C2 C4C H4C1 107.900 3.000
TBT H4C2 C4C C9C 109.470 3.000
TBT H4C1 C4C C9C 109.470 3.000
TBT C4B C9B C5B 120.000 3.000
TBT C4B C9B C9A 120.000 3.000
TBT C5B C9B C9A 120.000 3.000
TBT C9B C5B C6A 120.000 3.000
TBT C9B C5B C2A 120.000 3.000
TBT C6A C5B C2A 120.000 3.000
TBT C5B C6A H6A 120.000 3.000
TBT C5B C6A C7A 120.000 3.000
TBT H6A C6A C7A 120.000 3.000
TBT C5B C2A H2A 120.000 3.000
TBT C5B C2A C1A 120.000 3.000
TBT H2A C2A C1A 120.000 3.000
TBT C9B C9A H9A 120.000 3.000
TBT C9B C9A C8A 120.000 3.000
TBT H9A C9A C8A 120.000 3.000
TBT C9A C8A H8A 120.000 3.000
TBT C9A C8A C7A 120.000 3.000
TBT H8A C8A C7A 120.000 3.000
TBT C8A C7A H7A 120.000 3.000
TBT C8A C7A C6A 120.000 3.000
TBT H7A C7A C6A 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
TBT var_1 H1 O1 C3B C3A 59.933 20.000 1
TBT var_2 O1 C3B C8B C9C -60.000 20.000 3
TBT var_3 C3B C8B O2 HO2 -60.008 20.000 1
TBT var_4 C3B C8B C9C O3 180.000 20.000 3
TBT var_5 C8B C9C O3 H3 179.539 20.000 1
TBT var_6 O1 C3B C3A C10 -90.000 20.000 1
TBT CONST_1 C3B C3A C4A C5A 180.000 0.000 0
TBT CONST_2 C3B C3A C10 C11 180.000 0.000 0
TBT CONST_3 C3A C10 C11 C4B 0.000 0.000 0
TBT CONST_4 C10 C11 C1A C2A 180.000 0.000 0
TBT CONST_5 C10 C11 C4B C9B 180.000 0.000 0
TBT CONST_6 C11 C4B C5A C4A 0.000 0.000 0
TBT CONST_7 C4B C5A C4A C4C 180.000 0.000 0
TBT var_7 C5A C4A C4C C9C 150.000 20.000 2
TBT var_8 C4A C4C C9C C8B 60.000 20.000 3
TBT CONST_8 C11 C4B C9B C9A 180.000 0.000 0
TBT CONST_9 C4B C9B C5B C2A 0.000 0.000 0
TBT CONST_10 C9B C5B C6A C7A 0.000 0.000 0
TBT CONST_11 C5B C6A C7A C8A 0.000 0.000 0
TBT CONST_12 C9B C5B C2A C1A 0.000 0.000 0
TBT CONST_13 C5B C2A C1A C11 0.000 0.000 0
TBT CONST_14 C4B C9B C9A C8A 180.000 0.000 0
TBT CONST_15 C9B C9A C8A C7A 0.000 0.000 0
TBT CONST_16 C9A C8A C7A C6A 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
TBT chir_01 C9C C4C O3 C8B positiv
TBT chir_02 C8B C9C O2 C3B positiv
TBT chir_03 C3B C8B O1 C3A 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
TBT plan-1 C3A 0.020
TBT plan-1 C3B 0.020
TBT plan-1 C4A 0.020
TBT plan-1 C10 0.020
TBT plan-1 C5A 0.020
TBT plan-1 C4C 0.020
TBT plan-1 C4B 0.020
TBT plan-1 H5A 0.020
TBT plan-1 C9B 0.020
TBT plan-1 C11 0.020
TBT plan-1 C5B 0.020
TBT plan-1 C9A 0.020
TBT plan-1 C1A 0.020
TBT plan-1 C8A 0.020
TBT plan-1 H9A 0.020
TBT plan-1 H10 0.020
TBT plan-1 C2A 0.020
TBT plan-1 C6A 0.020
TBT plan-1 C7A 0.020
TBT plan-1 H2A 0.020
TBT plan-1 H1A 0.020
TBT plan-1 H6A 0.020
TBT plan-1 H7A 0.020
TBT plan-1 H8A 0.020
# ------------------------------------------------------
|
