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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
TSI TSI '(2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-D' non-polymer 21 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSI
#
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
TSI O7 O OH1 0.000 0.000 0.000 0.000
TSI HO7 H H 0.000 -0.004 -0.967 -0.009
TSI C6 C CH1 0.000 -1.280 0.477 0.419
TSI HC6 H H 0.000 -1.277 1.575 0.430
TSI C8 C CH3 0.000 -1.583 -0.046 1.825
TSI H83 H H 0.000 -2.532 0.307 2.137
TSI H82 H H 0.000 -1.587 -1.105 1.816
TSI H81 H H 0.000 -0.841 0.298 2.498
TSI C3 C CT 0.000 -2.352 -0.020 -0.552
TSI C5 C CH3 0.000 -2.356 -1.550 -0.567
TSI HC3 H H 0.000 -2.566 -1.914 0.406
TSI HC2A H H 0.000 -3.099 -1.896 -1.240
TSI HC1A H H 0.000 -1.408 -1.905 -0.879
TSI O4 O OH1 0.000 -3.632 0.456 -0.133
TSI HO4 H H 0.000 -3.629 1.423 -0.123
TSI C2 C CH2 0.000 -2.049 0.503 -1.957
TSI HC1 H H 0.000 -1.070 0.139 -2.276
TSI HC2 H H 0.000 -2.045 1.594 -1.945
TSI N1 N NH2 0.000 -3.078 0.025 -2.889
TSI HN12 H H 0.000 -3.838 -0.559 -2.558
TSI HN11 H H 0.000 -3.036 0.276 -3.870
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
TSI O7 n/a C6 START
TSI HO7 O7 . .
TSI C6 O7 C3 .
TSI HC6 C6 . .
TSI C8 C6 H81 .
TSI H83 C8 . .
TSI H82 C8 . .
TSI H81 C8 . .
TSI C3 C6 C2 .
TSI C5 C3 HC1A .
TSI HC3 C5 . .
TSI HC2A C5 . .
TSI HC1A C5 . .
TSI O4 C3 HO4 .
TSI HO4 O4 . .
TSI C2 C3 N1 .
TSI HC1 C2 . .
TSI HC2 C2 . .
TSI N1 C2 HN11 .
TSI HN12 N1 . .
TSI HN11 N1 . END
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
TSI N1 C2 single 1.450 0.020
TSI C2 C3 single 1.524 0.020
TSI HC1 C2 single 1.092 0.020
TSI HC2 C2 single 1.092 0.020
TSI HN11 N1 single 1.010 0.020
TSI HN12 N1 single 1.010 0.020
TSI C5 C3 single 1.524 0.020
TSI O4 C3 single 1.432 0.020
TSI C3 C6 single 1.524 0.020
TSI HC1A C5 single 1.059 0.020
TSI HC2A C5 single 1.059 0.020
TSI HC3 C5 single 1.059 0.020
TSI HO4 O4 single 0.967 0.020
TSI C8 C6 single 1.524 0.020
TSI C6 O7 single 1.432 0.020
TSI HC6 C6 single 1.099 0.020
TSI H81 C8 single 1.059 0.020
TSI H82 C8 single 1.059 0.020
TSI H83 C8 single 1.059 0.020
TSI HO7 O7 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
TSI HO7 O7 C6 109.470 3.000
TSI O7 C6 HC6 109.470 3.000
TSI O7 C6 C8 109.470 3.000
TSI O7 C6 C3 109.470 3.000
TSI HC6 C6 C8 108.340 3.000
TSI HC6 C6 C3 108.340 3.000
TSI C8 C6 C3 111.000 3.000
TSI C6 C8 H83 109.470 3.000
TSI C6 C8 H82 109.470 3.000
TSI C6 C8 H81 109.470 3.000
TSI H83 C8 H82 109.470 3.000
TSI H83 C8 H81 109.470 3.000
TSI H82 C8 H81 109.470 3.000
TSI C6 C3 C5 111.000 3.000
TSI C6 C3 O4 109.470 3.000
TSI C6 C3 C2 111.000 3.000
TSI C5 C3 O4 109.470 3.000
TSI C5 C3 C2 111.000 3.000
TSI O4 C3 C2 109.470 3.000
TSI C3 C5 HC3 109.470 3.000
TSI C3 C5 HC2A 109.470 3.000
TSI C3 C5 HC1A 109.470 3.000
TSI HC3 C5 HC2A 109.470 3.000
TSI HC3 C5 HC1A 109.470 3.000
TSI HC2A C5 HC1A 109.470 3.000
TSI C3 O4 HO4 109.470 3.000
TSI C3 C2 HC1 109.470 3.000
TSI C3 C2 HC2 109.470 3.000
TSI C3 C2 N1 109.500 3.000
TSI HC1 C2 HC2 107.900 3.000
TSI HC1 C2 N1 109.470 3.000
TSI HC2 C2 N1 109.470 3.000
TSI C2 N1 HN12 120.000 3.000
TSI C2 N1 HN11 120.000 3.000
TSI HN12 N1 HN11 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
TSI var_1 HO7 O7 C6 C3 -60.062 20.000 1
TSI var_2 O7 C6 C8 H81 59.970 20.000 3
TSI var_3 O7 C6 C3 C2 -60.003 20.000 1
TSI var_4 C6 C3 C5 HC1A -60.053 20.000 1
TSI var_5 C6 C3 O4 HO4 60.013 20.000 1
TSI var_6 C6 C3 C2 N1 179.982 20.000 1
TSI var_7 C3 C2 N1 HN11 -179.975 20.000 1
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
TSI chir_01 C3 C2 C5 O4 positiv
TSI chir_02 C6 C3 C8 O7 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
TSI plan-1 N1 0.020
TSI plan-1 C2 0.000
TSI plan-1 HN11 0.000
TSI plan-1 HN12 0.000
# ------------------------------------------------------
|
