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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
TLX TLX 'N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO' non-polymer 43 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TLX
#
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
TLX "N'" N NH2 0.000 0.000 0.000 0.000
TLX "HN'1" H H 0.000 -0.038 0.573 -0.835
TLX "HN'2" H H 0.000 0.895 -0.351 0.321
TLX "C2'" C CH1 0.000 -1.230 -0.319 0.738
TLX "H2'" H H 0.000 -1.366 -1.409 0.768
TLX "C3'" C CH2 0.000 -1.122 0.220 2.164
TLX "H3'1" H H 0.000 -2.036 -0.017 2.712
TLX "H3'2" H H 0.000 -0.989 1.304 2.133
TLX "C4'" C CH1 0.000 0.076 -0.423 2.866
TLX "H4'" H H 0.000 0.996 -0.183 2.314
TLX "CM'" C CH3 0.000 -0.113 -1.940 2.908
TLX "HM'3" H H 0.000 -0.188 -2.315 1.920
TLX "HM'2" H H 0.000 0.716 -2.387 3.392
TLX "HM'1" H H 0.000 -0.999 -2.172 3.440
TLX "C5'" C CH3 0.000 0.182 0.117 4.293
TLX "H5'3" H H 0.000 0.312 1.168 4.266
TLX "H5'2" H H 0.000 -0.704 -0.114 4.826
TLX "H5'1" H H 0.000 1.012 -0.328 4.779
TLX "C1'" C CH2 0.000 -2.426 0.324 0.037
TLX "H1'1" H H 0.000 -2.234 1.389 -0.106
TLX "H1'2" H H 0.000 -3.319 0.195 0.652
TLX N1 N NT 0.000 -2.633 -0.317 -1.268
TLX C9 C CH1 0.000 -3.778 0.338 -1.881
TLX H9 H H 0.000 -3.562 1.402 -2.056
TLX C8 C CH2 0.000 -5.096 0.181 -1.105
TLX H81 H H 0.000 -5.218 0.923 -0.313
TLX H82 H H 0.000 -5.231 -0.819 -0.688
TLX C7 C CH2 0.000 -6.153 0.428 -2.217
TLX H71 H H 0.000 -6.505 1.462 -2.216
TLX H72 H H 0.000 -7.006 -0.246 -2.119
TLX C6 C CH2 0.000 -5.412 0.135 -3.544
TLX H62 H H 0.000 -5.314 1.039 -4.149
TLX H61 H H 0.000 -5.928 -0.634 -4.122
TLX N5 N NT 0.000 -4.079 -0.347 -3.164
TLX C4 C CH2 0.000 -3.048 0.126 -4.083
TLX H41 H H 0.000 -3.039 1.217 -4.118
TLX H42 H H 0.000 -3.221 -0.268 -5.086
TLX C3 C CH2 0.000 -1.697 -0.383 -3.557
TLX H31 H H 0.000 -0.900 0.021 -4.185
TLX H32 H H 0.000 -1.685 -1.474 -3.613
TLX C2 C CH2 0.000 -1.481 0.057 -2.110
TLX H22 H H 0.000 -1.350 1.141 -2.089
TLX H21 H H 0.000 -0.578 -0.424 -1.728
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
TLX "N'" n/a "C2'" START
TLX "HN'1" "N'" . .
TLX "HN'2" "N'" . .
TLX "C2'" "N'" "C1'" .
TLX "H2'" "C2'" . .
TLX "C3'" "C2'" "C4'" .
TLX "H3'1" "C3'" . .
TLX "H3'2" "C3'" . .
TLX "C4'" "C3'" "C5'" .
TLX "H4'" "C4'" . .
TLX "CM'" "C4'" "HM'1" .
TLX "HM'3" "CM'" . .
TLX "HM'2" "CM'" . .
TLX "HM'1" "CM'" . .
TLX "C5'" "C4'" "H5'1" .
TLX "H5'3" "C5'" . .
TLX "H5'2" "C5'" . .
TLX "H5'1" "C5'" . .
TLX "C1'" "C2'" N1 .
TLX "H1'1" "C1'" . .
TLX "H1'2" "C1'" . .
TLX N1 "C1'" C9 .
TLX C9 N1 N5 .
TLX H9 C9 . .
TLX C8 C9 C7 .
TLX H81 C8 . .
TLX H82 C8 . .
TLX C7 C8 C6 .
TLX H71 C7 . .
TLX H72 C7 . .
TLX C6 C7 H61 .
TLX H62 C6 . .
TLX H61 C6 . .
TLX N5 C9 C4 .
TLX C4 N5 C3 .
TLX H41 C4 . .
TLX H42 C4 . .
TLX C3 C4 C2 .
TLX H31 C3 . .
TLX H32 C3 . .
TLX C2 C3 H21 .
TLX H22 C2 . .
TLX H21 C2 . END
TLX N1 C2 . ADD
TLX N5 C6 . 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
TLX N1 C2 single 1.469 0.020
TLX C9 N1 single 1.469 0.020
TLX N1 "C1'" single 1.469 0.020
TLX C2 C3 single 1.524 0.020
TLX H21 C2 single 1.092 0.020
TLX H22 C2 single 1.092 0.020
TLX C3 C4 single 1.524 0.020
TLX H31 C3 single 1.092 0.020
TLX H32 C3 single 1.092 0.020
TLX C4 N5 single 1.469 0.020
TLX H41 C4 single 1.092 0.020
TLX H42 C4 single 1.092 0.020
TLX N5 C6 single 1.469 0.020
TLX N5 C9 single 1.469 0.020
TLX C6 C7 single 1.524 0.020
TLX H61 C6 single 1.092 0.020
TLX H62 C6 single 1.092 0.020
TLX C7 C8 single 1.524 0.020
TLX H71 C7 single 1.092 0.020
TLX H72 C7 single 1.092 0.020
TLX C8 C9 single 1.524 0.020
TLX H81 C8 single 1.092 0.020
TLX H82 C8 single 1.092 0.020
TLX H9 C9 single 1.099 0.020
TLX "C1'" "C2'" single 1.524 0.020
TLX "H1'1" "C1'" single 1.092 0.020
TLX "H1'2" "C1'" single 1.092 0.020
TLX "C3'" "C2'" single 1.524 0.020
TLX "C2'" "N'" single 1.450 0.020
TLX "H2'" "C2'" single 1.099 0.020
TLX "C4'" "C3'" single 1.524 0.020
TLX "H3'1" "C3'" single 1.092 0.020
TLX "H3'2" "C3'" single 1.092 0.020
TLX "C5'" "C4'" single 1.524 0.020
TLX "CM'" "C4'" single 1.524 0.020
TLX "H4'" "C4'" single 1.099 0.020
TLX "H5'1" "C5'" single 1.059 0.020
TLX "H5'2" "C5'" single 1.059 0.020
TLX "H5'3" "C5'" single 1.059 0.020
TLX "HM'1" "CM'" single 1.059 0.020
TLX "HM'2" "CM'" single 1.059 0.020
TLX "HM'3" "CM'" single 1.059 0.020
TLX "HN'1" "N'" single 1.010 0.020
TLX "HN'2" "N'" single 1.010 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
TLX "HN'1" "N'" "HN'2" 120.000 3.000
TLX "HN'1" "N'" "C2'" 120.000 3.000
TLX "HN'2" "N'" "C2'" 120.000 3.000
TLX "N'" "C2'" "H2'" 109.470 3.000
TLX "N'" "C2'" "C3'" 109.470 3.000
TLX "N'" "C2'" "C1'" 109.470 3.000
TLX "H2'" "C2'" "C3'" 108.340 3.000
TLX "H2'" "C2'" "C1'" 108.340 3.000
TLX "C3'" "C2'" "C1'" 109.470 3.000
TLX "C2'" "C3'" "H3'1" 109.470 3.000
TLX "C2'" "C3'" "H3'2" 109.470 3.000
TLX "C2'" "C3'" "C4'" 111.000 3.000
TLX "H3'1" "C3'" "H3'2" 107.900 3.000
TLX "H3'1" "C3'" "C4'" 109.470 3.000
TLX "H3'2" "C3'" "C4'" 109.470 3.000
TLX "C3'" "C4'" "H4'" 108.340 3.000
TLX "C3'" "C4'" "CM'" 111.000 3.000
TLX "C3'" "C4'" "C5'" 111.000 3.000
TLX "H4'" "C4'" "CM'" 108.340 3.000
TLX "H4'" "C4'" "C5'" 108.340 3.000
TLX "CM'" "C4'" "C5'" 111.000 3.000
TLX "C4'" "CM'" "HM'3" 109.470 3.000
TLX "C4'" "CM'" "HM'2" 109.470 3.000
TLX "C4'" "CM'" "HM'1" 109.470 3.000
TLX "HM'3" "CM'" "HM'2" 109.470 3.000
TLX "HM'3" "CM'" "HM'1" 109.470 3.000
TLX "HM'2" "CM'" "HM'1" 109.470 3.000
TLX "C4'" "C5'" "H5'3" 109.470 3.000
TLX "C4'" "C5'" "H5'2" 109.470 3.000
TLX "C4'" "C5'" "H5'1" 109.470 3.000
TLX "H5'3" "C5'" "H5'2" 109.470 3.000
TLX "H5'3" "C5'" "H5'1" 109.470 3.000
TLX "H5'2" "C5'" "H5'1" 109.470 3.000
TLX "C2'" "C1'" "H1'1" 109.470 3.000
TLX "C2'" "C1'" "H1'2" 109.470 3.000
TLX "C2'" "C1'" N1 109.500 3.000
TLX "H1'1" "C1'" "H1'2" 107.900 3.000
TLX "H1'1" "C1'" N1 109.470 3.000
TLX "H1'2" "C1'" N1 109.470 3.000
TLX "C1'" N1 C9 109.470 3.000
TLX "C1'" N1 C2 109.470 3.000
TLX C9 N1 C2 109.470 3.000
TLX N1 C9 H9 109.500 3.000
TLX N1 C9 C8 109.500 3.000
TLX N1 C9 N5 109.500 3.000
TLX H9 C9 C8 108.340 3.000
TLX H9 C9 N5 109.500 3.000
TLX C8 C9 N5 109.500 3.000
TLX C9 C8 H81 109.470 3.000
TLX C9 C8 H82 109.470 3.000
TLX C9 C8 C7 111.000 3.000
TLX H81 C8 H82 107.900 3.000
TLX H81 C8 C7 109.470 3.000
TLX H82 C8 C7 109.470 3.000
TLX C8 C7 H71 109.470 3.000
TLX C8 C7 H72 109.470 3.000
TLX C8 C7 C6 111.000 3.000
TLX H71 C7 H72 107.900 3.000
TLX H71 C7 C6 109.470 3.000
TLX H72 C7 C6 109.470 3.000
TLX C7 C6 H62 109.470 3.000
TLX C7 C6 H61 109.470 3.000
TLX C7 C6 N5 109.470 3.000
TLX H62 C6 H61 107.900 3.000
TLX H62 C6 N5 109.470 3.000
TLX H61 C6 N5 109.470 3.000
TLX C9 N5 C4 109.470 3.000
TLX C9 N5 C6 109.470 3.000
TLX C4 N5 C6 109.470 3.000
TLX N5 C4 H41 109.470 3.000
TLX N5 C4 H42 109.470 3.000
TLX N5 C4 C3 109.470 3.000
TLX H41 C4 H42 107.900 3.000
TLX H41 C4 C3 109.470 3.000
TLX H42 C4 C3 109.470 3.000
TLX C4 C3 H31 109.470 3.000
TLX C4 C3 H32 109.470 3.000
TLX C4 C3 C2 111.000 3.000
TLX H31 C3 H32 107.900 3.000
TLX H31 C3 C2 109.470 3.000
TLX H32 C3 C2 109.470 3.000
TLX C3 C2 H22 109.470 3.000
TLX C3 C2 H21 109.470 3.000
TLX C3 C2 N1 109.470 3.000
TLX H22 C2 H21 107.900 3.000
TLX H22 C2 N1 109.470 3.000
TLX H21 C2 N1 109.470 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
TLX var_1 "HN'2" "N'" "C2'" "C1'" -179.608 20.000 1
TLX var_2 "N'" "C2'" "C3'" "C4'" -59.925 20.000 3
TLX var_3 "C2'" "C3'" "C4'" "C5'" -179.954 20.000 3
TLX var_4 "C3'" "C4'" "CM'" "HM'1" -60.055 20.000 3
TLX var_5 "C3'" "C4'" "C5'" "H5'1" -179.974 20.000 3
TLX var_6 "N'" "C2'" "C1'" N1 67.128 20.000 3
TLX var_7 "C2'" "C1'" N1 C9 -179.912 20.000 1
TLX var_8 "C1'" N1 C2 C3 180.000 20.000 1
TLX var_9 "C1'" N1 C9 N5 180.000 20.000 1
TLX var_10 N1 C9 C8 C7 -150.000 20.000 3
TLX var_11 C9 C8 C7 C6 30.000 20.000 3
TLX var_12 C8 C7 C6 N5 0.000 20.000 3
TLX var_13 N1 C9 N5 C4 -90.000 20.000 1
TLX var_14 C9 N5 C6 C7 -30.000 20.000 1
TLX var_15 C9 N5 C4 C3 60.000 20.000 1
TLX var_16 N5 C4 C3 C2 -60.000 20.000 3
TLX var_17 C4 C3 C2 N1 60.000 20.000 3
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
TLX chir_01 N1 C2 C9 "C1'" positiv
TLX chir_02 N5 C4 C6 C9 positiv
TLX chir_03 C9 N1 N5 C8 negativ
TLX chir_04 "C2'" "C1'" "C3'" "N'" positiv
TLX chir_05 "C4'" "C3'" "C5'" "CM'" 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
TLX plan-1 "N'" 0.020
TLX plan-1 "C2'" 0.000
TLX plan-1 "HN'1" 0.000
TLX plan-1 "HN'2" 0.000
# ------------------------------------------------------
|
