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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
TBC TBC '(9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYD' non-polymer 37 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TBC
#
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
TBC O9 O OH1 0.000 0.000 0.000 0.000
TBC HO9 H H 0.000 -0.075 0.268 0.925
TBC C9 C CH1 0.000 -1.261 -0.479 -0.456
TBC H9 H H 0.000 -1.270 -0.492 -1.555
TBC C8 C CH2 0.000 -1.496 -1.887 0.066
TBC H81 H H 0.000 -1.518 -1.868 1.158
TBC H82 H H 0.000 -0.683 -2.536 -0.269
TBC C7 C CH2 0.000 -2.821 -2.419 -0.460
TBC H72 H H 0.000 -3.035 -3.350 0.069
TBC H71 H H 0.000 -2.692 -2.628 -1.524
TBC C6A C CR6 0.000 -3.967 -1.456 -0.270
TBC C1A C CR6 0.000 -3.765 -0.078 -0.049
TBC C1B C CR66 0.000 -4.887 0.784 0.133
TBC C11 C CR16 0.000 -4.772 2.165 0.408
TBC H11 H H 0.000 -3.785 2.602 0.494
TBC C2C C CR66 0.000 -6.198 0.248 0.038
TBC C2B C CR66 0.000 -7.338 1.080 0.202
TBC C10 C CH2 0.000 -2.351 0.467 0.048
TBC H102 H H 0.000 -2.176 0.698 1.101
TBC H101 H H 0.000 -2.331 1.391 -0.534
TBC C6 C CR16 0.000 -5.271 -1.960 -0.370
TBC H6 H H 0.000 -5.419 -3.014 -0.567
TBC C5A C CR66 0.000 -6.384 -1.128 -0.219
TBC C5 C CR16 0.000 -7.682 -1.649 -0.317
TBC H5 H H 0.000 -7.821 -2.704 -0.517
TBC C4 C CR16 0.000 -8.796 -0.827 -0.160
TBC H4 H H 0.000 -9.790 -1.249 -0.241
TBC C3A C CR66 0.000 -8.643 0.538 0.101
TBC C3 C CR16 0.000 -9.757 1.373 0.266
TBC H3 H H 0.000 -10.754 0.959 0.189
TBC C2 C CR16 0.000 -9.591 2.731 0.527
TBC H2 H H 0.000 -10.458 3.368 0.651
TBC C1 C CR16 0.000 -8.311 3.272 0.629
TBC H1 H H 0.000 -8.189 4.328 0.833
TBC C2A C CR66 0.000 -7.179 2.459 0.469
TBC C12 C CR16 0.000 -5.891 2.984 0.571
TBC H12 H H 0.000 -5.757 4.038 0.780
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
TBC O9 n/a C9 START
TBC HO9 O9 . .
TBC C9 O9 C8 .
TBC H9 C9 . .
TBC C8 C9 C7 .
TBC H81 C8 . .
TBC H82 C8 . .
TBC C7 C8 C6A .
TBC H72 C7 . .
TBC H71 C7 . .
TBC C6A C7 C6 .
TBC C1A C6A C10 .
TBC C1B C1A C2C .
TBC C11 C1B H11 .
TBC H11 C11 . .
TBC C2C C1B C2B .
TBC C2B C2C . .
TBC C10 C1A H101 .
TBC H102 C10 . .
TBC H101 C10 . .
TBC C6 C6A C5A .
TBC H6 C6 . .
TBC C5A C6 C5 .
TBC C5 C5A C4 .
TBC H5 C5 . .
TBC C4 C5 C3A .
TBC H4 C4 . .
TBC C3A C4 C3 .
TBC C3 C3A C2 .
TBC H3 C3 . .
TBC C2 C3 C1 .
TBC H2 C2 . .
TBC C1 C2 C2A .
TBC H1 C1 . .
TBC C2A C1 C12 .
TBC C12 C2A H12 .
TBC H12 C12 . END
TBC C10 C9 . ADD
TBC C2A C2B . ADD
TBC C2B C3A . ADD
TBC C11 C12 . ADD
TBC C5A C2C . 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
TBC C10 C9 single 1.524 0.020
TBC C10 C1A single 1.511 0.020
TBC H101 C10 single 1.092 0.020
TBC H102 C10 single 1.092 0.020
TBC C2A C2B double 1.490 0.020
TBC C2A C1 single 1.390 0.020
TBC C12 C2A single 1.390 0.020
TBC C2B C3A single 1.490 0.020
TBC C2B C2C single 1.490 0.020
TBC C8 C9 single 1.524 0.020
TBC C9 O9 single 1.432 0.020
TBC H9 C9 single 1.099 0.020
TBC C11 C12 double 1.390 0.020
TBC C11 C1B single 1.390 0.020
TBC H11 C11 single 1.083 0.020
TBC C1 C2 double 1.390 0.020
TBC H1 C1 single 1.083 0.020
TBC C2 C3 single 1.390 0.020
TBC H2 C2 single 1.083 0.020
TBC C3 C3A double 1.390 0.020
TBC H3 C3 single 1.083 0.020
TBC C3A C4 single 1.390 0.020
TBC C4 C5 double 1.390 0.020
TBC H4 C4 single 1.083 0.020
TBC C5 C5A single 1.390 0.020
TBC H5 C5 single 1.083 0.020
TBC C5A C2C double 1.490 0.020
TBC C5A C6 single 1.390 0.020
TBC C2C C1B single 1.490 0.020
TBC H12 C12 single 1.083 0.020
TBC C1B C1A double 1.490 0.020
TBC C6 C6A double 1.390 0.020
TBC H6 C6 single 1.083 0.020
TBC C1A C6A single 1.487 0.020
TBC C6A C7 single 1.511 0.020
TBC C7 C8 single 1.524 0.020
TBC H72 C7 single 1.092 0.020
TBC H71 C7 single 1.092 0.020
TBC H81 C8 single 1.092 0.020
TBC H82 C8 single 1.092 0.020
TBC HO9 O9 single 0.967 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
TBC HO9 O9 C9 109.470 3.000
TBC O9 C9 H9 109.470 3.000
TBC O9 C9 C8 109.470 3.000
TBC O9 C9 C10 109.470 3.000
TBC H9 C9 C8 108.340 3.000
TBC H9 C9 C10 108.340 3.000
TBC C8 C9 C10 109.470 3.000
TBC C9 C8 H81 109.470 3.000
TBC C9 C8 H82 109.470 3.000
TBC C9 C8 C7 111.000 3.000
TBC H81 C8 H82 107.900 3.000
TBC H81 C8 C7 109.470 3.000
TBC H82 C8 C7 109.470 3.000
TBC C8 C7 H72 109.470 3.000
TBC C8 C7 H71 109.470 3.000
TBC C8 C7 C6A 109.470 3.000
TBC H72 C7 H71 107.900 3.000
TBC H72 C7 C6A 109.470 3.000
TBC H71 C7 C6A 109.470 3.000
TBC C7 C6A C1A 120.000 3.000
TBC C7 C6A C6 120.000 3.000
TBC C1A C6A C6 120.000 3.000
TBC C6A C1A C1B 120.000 3.000
TBC C6A C1A C10 120.000 3.000
TBC C1B C1A C10 120.000 3.000
TBC C1A C1B C11 120.000 3.000
TBC C1A C1B C2C 120.000 3.000
TBC C11 C1B C2C 120.000 3.000
TBC C1B C11 H11 120.000 3.000
TBC C1B C11 C12 120.000 3.000
TBC H11 C11 C12 120.000 3.000
TBC C1B C2C C2B 120.000 3.000
TBC C1B C2C C5A 120.000 3.000
TBC C2B C2C C5A 120.000 3.000
TBC C2C C2B C2A 120.000 3.000
TBC C2C C2B C3A 120.000 3.000
TBC C2A C2B C3A 120.000 3.000
TBC C1A C10 H102 109.470 3.000
TBC C1A C10 H101 109.470 3.000
TBC C1A C10 C9 109.470 3.000
TBC H102 C10 H101 107.900 3.000
TBC H102 C10 C9 109.470 3.000
TBC H101 C10 C9 109.470 3.000
TBC C6A C6 H6 120.000 3.000
TBC C6A C6 C5A 120.000 3.000
TBC H6 C6 C5A 120.000 3.000
TBC C6 C5A C5 120.000 3.000
TBC C6 C5A C2C 120.000 3.000
TBC C5 C5A C2C 120.000 3.000
TBC C5A C5 H5 120.000 3.000
TBC C5A C5 C4 120.000 3.000
TBC H5 C5 C4 120.000 3.000
TBC C5 C4 H4 120.000 3.000
TBC C5 C4 C3A 120.000 3.000
TBC H4 C4 C3A 120.000 3.000
TBC C4 C3A C3 120.000 3.000
TBC C4 C3A C2B 120.000 3.000
TBC C3 C3A C2B 120.000 3.000
TBC C3A C3 H3 120.000 3.000
TBC C3A C3 C2 120.000 3.000
TBC H3 C3 C2 120.000 3.000
TBC C3 C2 H2 120.000 3.000
TBC C3 C2 C1 120.000 3.000
TBC H2 C2 C1 120.000 3.000
TBC C2 C1 H1 120.000 3.000
TBC C2 C1 C2A 120.000 3.000
TBC H1 C1 C2A 120.000 3.000
TBC C1 C2A C12 120.000 3.000
TBC C1 C2A C2B 120.000 3.000
TBC C12 C2A C2B 120.000 3.000
TBC C2A C12 H12 120.000 3.000
TBC C2A C12 C11 120.000 3.000
TBC 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
TBC var_1 HO9 O9 C9 C8 -77.271 20.000 1
TBC var_2 O9 C9 C8 C7 180.000 20.000 3
TBC var_3 C9 C8 C7 C6A -60.000 20.000 3
TBC var_4 C8 C7 C6A C6 -150.000 20.000 2
TBC CONST_1 C7 C6A C1A C10 0.000 0.000 0
TBC CONST_2 C6A C1A C1B C2C 0.000 0.000 0
TBC CONST_3 C1A C1B C11 C12 180.000 0.000 0
TBC CONST_4 C1B C11 C12 C2A 0.000 0.000 0
TBC CONST_5 C1A C1B C2C C2B 180.000 0.000 0
TBC CONST_6 C1B C2C C2B C2A 0.000 0.000 0
TBC CONST_7 C2C C2B C3A C4 0.000 0.000 0
TBC var_5 C6A C1A C10 C9 0.000 20.000 2
TBC var_6 C1A C10 C9 O9 180.000 20.000 3
TBC CONST_8 C7 C6A C6 C5A 180.000 0.000 0
TBC CONST_9 C6A C6 C5A C5 180.000 0.000 0
TBC CONST_10 C6 C5A C2C C1B 0.000 0.000 0
TBC CONST_11 C6 C5A C5 C4 180.000 0.000 0
TBC CONST_12 C5A C5 C4 C3A 0.000 0.000 0
TBC CONST_13 C5 C4 C3A C3 180.000 0.000 0
TBC CONST_14 C4 C3A C3 C2 180.000 0.000 0
TBC CONST_15 C3A C3 C2 C1 0.000 0.000 0
TBC CONST_16 C3 C2 C1 C2A 0.000 0.000 0
TBC CONST_17 C2 C1 C2A C12 180.000 0.000 0
TBC CONST_18 C1 C2A C2B C2C 180.000 0.000 0
TBC CONST_19 C1 C2A C12 C11 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
TBC chir_01 C9 C10 C8 O9 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
TBC plan-1 C2A 0.020
TBC plan-1 C2B 0.020
TBC plan-1 C1 0.020
TBC plan-1 C12 0.020
TBC plan-1 C11 0.020
TBC plan-1 C3A 0.020
TBC plan-1 C2C 0.020
TBC plan-1 C4 0.020
TBC plan-1 C5 0.020
TBC plan-1 C1B 0.020
TBC plan-1 H11 0.020
TBC plan-1 C2 0.020
TBC plan-1 H1 0.020
TBC plan-1 C3 0.020
TBC plan-1 H2 0.020
TBC plan-1 H3 0.020
TBC plan-1 H4 0.020
TBC plan-1 C5A 0.020
TBC plan-1 H5 0.020
TBC plan-1 C6 0.020
TBC plan-1 C6A 0.020
TBC plan-1 C1A 0.020
TBC plan-1 H12 0.020
TBC plan-1 H6 0.020
TBC plan-1 C7 0.020
TBC plan-1 C10 0.020
# ------------------------------------------------------
|
