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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
HTF HTF 'N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAM' non-polymer 37 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTF
#
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
HTF O O O -0.500 0.000 0.000 0.000
HTF C C C 0.000 -0.204 -1.123 0.513
HTF OD O O2 -0.500 0.655 -2.012 0.701
HTF CG C CH2 0.000 0.082 -3.383 0.555
HTF HG2 H H 0.000 0.580 -4.123 1.185
HTF HG3 H H 0.000 0.073 -3.734 -0.479
HTF CB C CH2 0.000 -1.368 -3.180 1.044
HTF HB2 H H 0.000 -1.521 -3.544 2.062
HTF HB3 H H 0.000 -2.102 -3.642 0.380
HTF CA C CH1 0.000 -1.537 -1.645 1.012
HTF HA H H 0.000 -1.746 -1.262 2.021
HTF N N NH1 0.000 -2.611 -1.268 0.090
HTF HN H H 0.000 -2.877 -1.893 -0.657
HTF C1 C C 0.000 -3.243 -0.087 0.239
HTF O1 O O 0.000 -2.923 0.662 1.137
HTF C2 C CH2 0.000 -4.349 0.300 -0.709
HTF H22 H H 0.000 -5.151 -0.439 -0.653
HTF H23 H H 0.000 -3.958 0.335 -1.728
HTF C3 C CH2 0.000 -4.893 1.677 -0.321
HTF H32 H H 0.000 -4.089 2.414 -0.376
HTF H33 H H 0.000 -5.283 1.640 0.698
HTF C4 C CH2 0.000 -6.015 2.071 -1.284
HTF H42 H H 0.000 -6.817 1.331 -1.230
HTF H43 H H 0.000 -5.624 2.107 -2.303
HTF C5 C CH2 0.000 -6.561 3.447 -0.896
HTF H52 H H 0.000 -5.757 4.185 -0.950
HTF H53 H H 0.000 -6.951 3.409 0.123
HTF C6 C CH2 0.000 -7.683 3.841 -1.859
HTF H62 H H 0.000 -8.485 3.102 -1.805
HTF H63 H H 0.000 -7.291 3.877 -2.878
HTF C7 C CH2 0.000 -8.227 5.216 -1.472
HTF H72 H H 0.000 -7.423 5.954 -1.526
HTF H73 H H 0.000 -8.616 5.179 -0.452
HTF C8 C CH3 0.000 -9.349 5.610 -2.434
HTF H83 H H 0.000 -10.131 4.895 -2.383
HTF H82 H H 0.000 -9.729 6.564 -2.168
HTF H81 H H 0.000 -8.973 5.648 -3.425
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
HTF O n/a C START
HTF C O OD .
HTF OD C CG .
HTF CG OD CB .
HTF HG2 CG . .
HTF HG3 CG . .
HTF CB CG CA .
HTF HB2 CB . .
HTF HB3 CB . .
HTF CA CB N .
HTF HA CA . .
HTF N CA C1 .
HTF HN N . .
HTF C1 N C2 .
HTF O1 C1 . .
HTF C2 C1 C3 .
HTF H22 C2 . .
HTF H23 C2 . .
HTF C3 C2 C4 .
HTF H32 C3 . .
HTF H33 C3 . .
HTF C4 C3 C5 .
HTF H42 C4 . .
HTF H43 C4 . .
HTF C5 C4 C6 .
HTF H52 C5 . .
HTF H53 C5 . .
HTF C6 C5 C7 .
HTF H62 C6 . .
HTF H63 C6 . .
HTF C7 C6 C8 .
HTF H72 C7 . .
HTF H73 C7 . .
HTF C8 C7 H81 .
HTF H83 C8 . .
HTF H82 C8 . .
HTF H81 C8 . END
HTF CA C . 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
HTF C8 C7 single 1.513 0.020
HTF H81 C8 single 1.059 0.020
HTF H82 C8 single 1.059 0.020
HTF H83 C8 single 1.059 0.020
HTF C7 C6 single 1.524 0.020
HTF H72 C7 single 1.092 0.020
HTF H73 C7 single 1.092 0.020
HTF C6 C5 single 1.524 0.020
HTF H62 C6 single 1.092 0.020
HTF H63 C6 single 1.092 0.020
HTF C5 C4 single 1.524 0.020
HTF H52 C5 single 1.092 0.020
HTF H53 C5 single 1.092 0.020
HTF C4 C3 single 1.524 0.020
HTF H42 C4 single 1.092 0.020
HTF H43 C4 single 1.092 0.020
HTF C3 C2 single 1.524 0.020
HTF H32 C3 single 1.092 0.020
HTF H33 C3 single 1.092 0.020
HTF C2 C1 single 1.510 0.020
HTF H22 C2 single 1.092 0.020
HTF H23 C2 single 1.092 0.020
HTF O1 C1 double 1.220 0.020
HTF C1 N single 1.330 0.020
HTF N CA single 1.450 0.020
HTF HN N single 1.010 0.020
HTF CA C single 1.500 0.020
HTF CA CB single 1.524 0.020
HTF HA CA single 1.099 0.020
HTF C O deloc 1.220 0.020
HTF OD C deloc 1.454 0.020
HTF CG OD single 1.426 0.020
HTF CB CG single 1.524 0.020
HTF HG2 CG single 1.092 0.020
HTF HG3 CG single 1.092 0.020
HTF HB2 CB single 1.092 0.020
HTF HB3 CB single 1.092 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
HTF O C OD 119.000 3.000
HTF O C CA 120.500 3.000
HTF OD C CA 120.000 3.000
HTF C OD CG 120.000 3.000
HTF OD CG HG2 109.470 3.000
HTF OD CG HG3 109.470 3.000
HTF OD CG CB 109.470 3.000
HTF HG2 CG HG3 107.900 3.000
HTF HG2 CG CB 109.470 3.000
HTF HG3 CG CB 109.470 3.000
HTF CG CB HB2 109.470 3.000
HTF CG CB HB3 109.470 3.000
HTF CG CB CA 111.000 3.000
HTF HB2 CB HB3 107.900 3.000
HTF HB2 CB CA 109.470 3.000
HTF HB3 CB CA 109.470 3.000
HTF CB CA HA 108.340 3.000
HTF CB CA N 110.000 3.000
HTF CB CA C 109.470 3.000
HTF HA CA N 108.550 3.000
HTF HA CA C 108.810 3.000
HTF N CA C 111.600 3.000
HTF CA N HN 118.500 3.000
HTF CA N C1 121.500 3.000
HTF HN N C1 120.000 3.000
HTF N C1 O1 123.000 3.000
HTF N C1 C2 116.500 3.000
HTF O1 C1 C2 120.500 3.000
HTF C1 C2 H22 109.470 3.000
HTF C1 C2 H23 109.470 3.000
HTF C1 C2 C3 109.470 3.000
HTF H22 C2 H23 107.900 3.000
HTF H22 C2 C3 109.470 3.000
HTF H23 C2 C3 109.470 3.000
HTF C2 C3 H32 109.470 3.000
HTF C2 C3 H33 109.470 3.000
HTF C2 C3 C4 111.000 3.000
HTF H32 C3 H33 107.900 3.000
HTF H32 C3 C4 109.470 3.000
HTF H33 C3 C4 109.470 3.000
HTF C3 C4 H42 109.470 3.000
HTF C3 C4 H43 109.470 3.000
HTF C3 C4 C5 111.000 3.000
HTF H42 C4 H43 107.900 3.000
HTF H42 C4 C5 109.470 3.000
HTF H43 C4 C5 109.470 3.000
HTF C4 C5 H52 109.470 3.000
HTF C4 C5 H53 109.470 3.000
HTF C4 C5 C6 111.000 3.000
HTF H52 C5 H53 107.900 3.000
HTF H52 C5 C6 109.470 3.000
HTF H53 C5 C6 109.470 3.000
HTF C5 C6 H62 109.470 3.000
HTF C5 C6 H63 109.470 3.000
HTF C5 C6 C7 111.000 3.000
HTF H62 C6 H63 107.900 3.000
HTF H62 C6 C7 109.470 3.000
HTF H63 C6 C7 109.470 3.000
HTF C6 C7 H72 109.470 3.000
HTF C6 C7 H73 109.470 3.000
HTF C6 C7 C8 111.000 3.000
HTF H72 C7 H73 107.900 3.000
HTF H72 C7 C8 109.470 3.000
HTF H73 C7 C8 109.470 3.000
HTF C7 C8 H83 109.470 3.000
HTF C7 C8 H82 109.470 3.000
HTF C7 C8 H81 109.470 3.000
HTF H83 C8 H82 109.470 3.000
HTF H83 C8 H81 109.470 3.000
HTF H82 C8 H81 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
HTF var_1 O C OD CG -150.000 20.000 1
HTF var_2 C OD CG CB -30.000 20.000 1
HTF var_3 OD CG CB CA 30.000 20.000 3
HTF var_4 CG CB CA N 120.000 20.000 3
HTF var_5 CB CA C O 150.000 20.000 3
HTF var_6 CB CA N C1 156.660 20.000 3
HTF CONST_1 CA N C1 C2 180.000 0.000 0
HTF var_7 N C1 C2 C3 -179.982 20.000 3
HTF var_8 C1 C2 C3 C4 179.965 20.000 3
HTF var_9 C2 C3 C4 C5 179.944 20.000 3
HTF var_10 C3 C4 C5 C6 180.000 20.000 3
HTF var_11 C4 C5 C6 C7 -179.972 20.000 3
HTF var_12 C5 C6 C7 C8 -179.975 20.000 3
HTF var_13 C6 C7 C8 H81 -60.022 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
HTF chir_01 CA N C CB 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
HTF plan-1 C1 0.020
HTF plan-1 C2 0.020
HTF plan-1 O1 0.020
HTF plan-1 N 0.020
HTF plan-1 HN 0.020
HTF plan-2 N 0.020
HTF plan-2 C1 0.020
HTF plan-2 CA 0.020
HTF plan-2 HN 0.020
HTF plan-3 C 0.020
HTF plan-3 CA 0.020
HTF plan-3 O 0.020
HTF plan-3 OD 0.020
# ------------------------------------------------------
|
