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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
TLM TLM 'THIOLACTOMYCIN ' non-polymer 28 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TLM
#
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
TLM O1 O O 0.000 0.000 0.000 0.000
TLM C1 C C 0.000 -1.207 -0.154 0.029
TLM C2 C C 0.000 -2.095 0.078 1.110
TLM C9 C CH3 0.000 -1.548 0.580 2.421
TLM H93 H H 0.000 -1.991 1.513 2.656
TLM H92 H H 0.000 -1.768 -0.118 3.188
TLM H91 H H 0.000 -0.498 0.698 2.345
TLM C3 C C 0.000 -3.391 -0.137 0.990
TLM O2 O OH1 0.000 -4.245 0.080 2.011
TLM HO2 H H 0.000 -3.757 0.400 2.784
TLM C4 C CT 0.000 -3.866 -0.642 -0.359
TLM S1 S S2 0.000 -2.280 -0.727 -1.279
TLM C10 C CH3 0.000 -4.506 -2.026 -0.236
TLM H103 H H 0.000 -3.814 -2.699 0.199
TLM H102 H H 0.000 -5.369 -1.964 0.375
TLM H101 H H 0.000 -4.781 -2.376 -1.198
TLM C5 C C1 0.000 -4.815 0.336 -1.002
TLM H51 H H 0.000 -5.328 1.065 -0.398
TLM C6 C C 0.000 -5.019 0.298 -2.314
TLM C11 C CH3 0.000 -4.434 -0.819 -3.136
TLM H113 H H 0.000 -5.204 -1.293 -3.689
TLM H112 H H 0.000 -3.711 -0.427 -3.804
TLM H111 H H 0.000 -3.974 -1.527 -2.495
TLM C7 C C1 0.000 -5.818 1.349 -2.964
TLM H71 H H 0.000 -6.237 2.148 -2.376
TLM C8 C C2 0.000 -6.023 1.312 -4.276
TLM H82 H H 0.000 -5.605 0.513 -4.868
TLM H81 H H 0.000 -6.609 2.081 -4.755
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
TLM O1 n/a C1 START
TLM C1 O1 C2 .
TLM C2 C1 C3 .
TLM C9 C2 H91 .
TLM H93 C9 . .
TLM H92 C9 . .
TLM H91 C9 . .
TLM C3 C2 C4 .
TLM O2 C3 HO2 .
TLM HO2 O2 . .
TLM C4 C3 C5 .
TLM S1 C4 . .
TLM C10 C4 H101 .
TLM H103 C10 . .
TLM H102 C10 . .
TLM H101 C10 . .
TLM C5 C4 C6 .
TLM H51 C5 . .
TLM C6 C5 C7 .
TLM C11 C6 H111 .
TLM H113 C11 . .
TLM H112 C11 . .
TLM H111 C11 . .
TLM C7 C6 C8 .
TLM H71 C7 . .
TLM C8 C7 H81 .
TLM H82 C8 . .
TLM H81 C8 . END
TLM S1 C1 . 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
TLM S1 C1 single 1.665 0.020
TLM S1 C4 single 1.762 0.020
TLM C2 C1 single 1.460 0.020
TLM C1 O1 double 1.220 0.020
TLM C3 C2 double 1.330 0.020
TLM C9 C2 single 1.500 0.020
TLM C4 C3 single 1.507 0.020
TLM O2 C3 single 1.330 0.020
TLM C5 C4 single 1.510 0.020
TLM C10 C4 single 1.524 0.020
TLM C6 C5 double 1.340 0.020
TLM H51 C5 single 1.077 0.020
TLM C7 C6 single 1.475 0.020
TLM C11 C6 single 1.500 0.020
TLM C8 C7 double 1.320 0.020
TLM H71 C7 single 1.077 0.020
TLM H81 C8 single 1.077 0.020
TLM H82 C8 single 1.077 0.020
TLM H91 C9 single 1.059 0.020
TLM H92 C9 single 1.059 0.020
TLM H93 C9 single 1.059 0.020
TLM HO2 O2 single 0.967 0.020
TLM H101 C10 single 1.059 0.020
TLM H102 C10 single 1.059 0.020
TLM H103 C10 single 1.059 0.020
TLM H111 C11 single 1.059 0.020
TLM H112 C11 single 1.059 0.020
TLM H113 C11 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
TLM O1 C1 C2 120.500 3.000
TLM O1 C1 S1 120.000 3.000
TLM C2 C1 S1 120.000 3.000
TLM C1 C2 C9 120.000 3.000
TLM C1 C2 C3 120.000 3.000
TLM C9 C2 C3 120.000 3.000
TLM C2 C9 H93 109.470 3.000
TLM C2 C9 H92 109.470 3.000
TLM C2 C9 H91 109.470 3.000
TLM H93 C9 H92 109.470 3.000
TLM H93 C9 H91 109.470 3.000
TLM H92 C9 H91 109.470 3.000
TLM C2 C3 O2 120.000 3.000
TLM C2 C3 C4 120.000 3.000
TLM O2 C3 C4 120.000 3.000
TLM C3 O2 HO2 109.470 3.000
TLM C3 C4 S1 109.500 3.000
TLM C3 C4 C10 109.470 3.000
TLM C3 C4 C5 109.500 3.000
TLM S1 C4 C10 109.500 3.000
TLM S1 C4 C5 109.500 3.000
TLM C10 C4 C5 109.470 3.000
TLM C4 S1 C1 97.891 3.000
TLM C4 C10 H103 109.470 3.000
TLM C4 C10 H102 109.470 3.000
TLM C4 C10 H101 109.470 3.000
TLM H103 C10 H102 109.470 3.000
TLM H103 C10 H101 109.470 3.000
TLM H102 C10 H101 109.470 3.000
TLM C4 C5 H51 120.000 3.000
TLM C4 C5 C6 120.500 3.000
TLM H51 C5 C6 120.000 3.000
TLM C5 C6 C11 120.000 3.000
TLM C5 C6 C7 120.000 3.000
TLM C11 C6 C7 120.000 3.000
TLM C6 C11 H113 109.470 3.000
TLM C6 C11 H112 109.470 3.000
TLM C6 C11 H111 109.470 3.000
TLM H113 C11 H112 109.470 3.000
TLM H113 C11 H111 109.470 3.000
TLM H112 C11 H111 109.470 3.000
TLM C6 C7 H71 120.000 3.000
TLM C6 C7 C8 120.000 3.000
TLM H71 C7 C8 120.000 3.000
TLM C7 C8 H82 120.000 3.000
TLM C7 C8 H81 120.000 3.000
TLM H82 C8 H81 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
TLM var_1 O1 C1 C2 C3 180.000 20.000 1
TLM var_2 C1 C2 C9 H91 0.051 20.000 1
TLM var_3 C1 C2 C3 C4 0.000 20.000 1
TLM var_4 C2 C3 O2 HO2 0.059 20.000 1
TLM var_5 C2 C3 C4 C5 -120.000 20.000 1
TLM var_6 C3 C4 S1 C1 0.000 20.000 1
TLM var_7 C4 S1 C1 O1 180.000 20.000 1
TLM var_8 C3 C4 C10 H101 -176.924 20.000 1
TLM var_9 C3 C4 C5 C6 159.279 20.000 1
TLM CONST_1 C4 C5 C6 C7 -172.758 0.000 0
TLM var_10 C5 C6 C11 H111 5.371 20.000 1
TLM var_11 C5 C6 C7 C8 -179.948 20.000 1
TLM CONST_2 C6 C7 C8 H81 179.976 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
TLM chir_01 C4 S1 C3 C5 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
TLM plan-1 C1 0.020
TLM plan-1 S1 0.020
TLM plan-1 C2 0.020
TLM plan-1 O1 0.020
TLM plan-2 C2 0.020
TLM plan-2 C1 0.020
TLM plan-2 C3 0.020
TLM plan-2 C9 0.020
TLM plan-3 C3 0.020
TLM plan-3 C2 0.020
TLM plan-3 C4 0.020
TLM plan-3 O2 0.020
TLM plan-4 C5 0.020
TLM plan-4 C4 0.020
TLM plan-4 C6 0.020
TLM plan-4 H51 0.020
TLM plan-4 C7 0.020
TLM plan-4 C11 0.020
TLM plan-4 H71 0.020
TLM plan-5 C7 0.020
TLM plan-5 C6 0.020
TLM plan-5 C8 0.020
TLM plan-5 H71 0.020
TLM plan-5 H81 0.020
TLM plan-5 H82 0.020
# ------------------------------------------------------
|
