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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
VRX VRX '"(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)MET' non-polymer 40 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VRX
#
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
VRX O18 O O 0.000 0.000 0.000 0.000
VRX C16 C CR5 0.000 -0.935 0.398 0.682
VRX C15 C CR5 0.000 -1.376 1.816 0.713
VRX C19 C C1 0.000 -0.801 2.791 0.007
VRX H19 H H 0.000 0.033 2.527 -0.621
VRX C20 C CR5 0.000 -1.213 4.165 0.023
VRX O24 O O2 0.000 -1.744 4.726 1.127
VRX C23 C CR5 0.000 -2.015 6.015 0.796
VRX C25 C CH2 0.000 -2.608 6.847 1.852
VRX H251 H H 0.000 -2.270 7.873 1.693
VRX H252 H H 0.000 -2.229 6.485 2.810
VRX C26 C CH3 0.000 -4.142 6.808 1.859
VRX H263 H H 0.000 -4.474 5.813 2.018
VRX H262 H H 0.000 -4.512 7.428 2.636
VRX H261 H H 0.000 -4.513 7.156 0.929
VRX C22 C CR15 0.000 -1.658 6.264 -0.510
VRX H22 H H 0.000 -1.758 7.200 -1.045
VRX C21 C CR15 0.000 -1.134 5.049 -1.012
VRX H21 H H 0.000 -0.751 4.862 -2.007
VRX S14 S S2 0.000 -2.709 1.993 1.776
VRX N17 N NRD5 0.000 -1.714 -0.385 1.512
VRX C13 C CR5 0.000 -2.646 0.274 2.129
VRX N12 N NH1 0.000 -3.535 -0.196 2.976
VRX H12 H H 0.000 -4.208 0.437 3.385
VRX C8 C CH1 0.000 -3.572 -1.621 3.344
VRX H8 H H 0.000 -3.165 -2.199 2.503
VRX C9 C C 0.000 -5.037 -2.020 3.524
VRX O11 O OC -0.500 -5.734 -1.785 2.512
VRX O10 O OC -0.500 -5.512 -2.550 4.553
VRX C6 C CR6 0.000 -2.758 -1.933 4.554
VRX C1 C CR16 0.000 -2.134 -3.173 4.675
VRX H1 H H 0.000 -2.241 -3.911 3.889
VRX C5 C CR16 0.000 -2.622 -0.981 5.566
VRX H5 H H 0.000 -3.107 -0.018 5.473
VRX C4 C CR16 0.000 -1.860 -1.273 6.698
VRX H4 H H 0.000 -1.754 -0.536 7.484
VRX C3 C CR6 0.000 -1.236 -2.514 6.818
VRX F F F 0.000 -0.505 -2.794 7.904
VRX C2 C CR16 0.000 -1.372 -3.465 5.806
VRX H2 H H 0.000 -0.887 -4.429 5.899
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
VRX O18 n/a C16 START
VRX C16 O18 N17 .
VRX C15 C16 S14 .
VRX C19 C15 C20 .
VRX H19 C19 . .
VRX C20 C19 O24 .
VRX O24 C20 C23 .
VRX C23 O24 C22 .
VRX C25 C23 C26 .
VRX H251 C25 . .
VRX H252 C25 . .
VRX C26 C25 H261 .
VRX H263 C26 . .
VRX H262 C26 . .
VRX H261 C26 . .
VRX C22 C23 C21 .
VRX H22 C22 . .
VRX C21 C22 H21 .
VRX H21 C21 . .
VRX S14 C15 . .
VRX N17 C16 C13 .
VRX C13 N17 N12 .
VRX N12 C13 C8 .
VRX H12 N12 . .
VRX C8 N12 C6 .
VRX H8 C8 . .
VRX C9 C8 O10 .
VRX O11 C9 . .
VRX O10 C9 . .
VRX C6 C8 C5 .
VRX C1 C6 H1 .
VRX H1 C1 . .
VRX C5 C6 C4 .
VRX H5 C5 . .
VRX C4 C5 C3 .
VRX H4 C4 . .
VRX C3 C4 C2 .
VRX F C3 . .
VRX C2 C3 H2 .
VRX H2 C2 . END
VRX C1 C2 . ADD
VRX C13 S14 . ADD
VRX C20 C21 . 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
VRX C1 C2 double 1.390 0.020
VRX C1 C6 single 1.390 0.020
VRX H1 C1 single 1.083 0.020
VRX C2 C3 single 1.390 0.020
VRX H2 C2 single 1.083 0.020
VRX C3 C4 double 1.390 0.020
VRX F C3 single 1.345 0.020
VRX C4 C5 single 1.390 0.020
VRX H4 C4 single 1.083 0.020
VRX C5 C6 double 1.390 0.020
VRX H5 C5 single 1.083 0.020
VRX C6 C8 single 1.480 0.020
VRX C8 N12 single 1.450 0.020
VRX C9 C8 single 1.500 0.020
VRX H8 C8 single 1.099 0.020
VRX O10 C9 deloc 1.250 0.020
VRX O11 C9 deloc 1.250 0.020
VRX N12 C13 single 1.350 0.020
VRX H12 N12 single 1.010 0.020
VRX C13 S14 single 1.745 0.020
VRX C13 N17 double 1.350 0.020
VRX S14 C15 single 1.745 0.020
VRX C19 C15 double 1.483 0.020
VRX C15 C16 single 1.490 0.020
VRX N17 C16 single 1.350 0.020
VRX C16 O18 double 1.285 0.020
VRX C20 C19 single 1.483 0.020
VRX H19 C19 single 1.077 0.020
VRX C20 C21 double 1.387 0.020
VRX O24 C20 single 1.370 0.020
VRX C21 C22 single 1.380 0.020
VRX H21 C21 single 1.083 0.020
VRX C22 C23 double 1.387 0.020
VRX H22 C22 single 1.083 0.020
VRX C25 C23 single 1.510 0.020
VRX C23 O24 single 1.370 0.020
VRX C26 C25 single 1.513 0.020
VRX H251 C25 single 1.092 0.020
VRX H252 C25 single 1.092 0.020
VRX H261 C26 single 1.059 0.020
VRX H262 C26 single 1.059 0.020
VRX H263 C26 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
VRX O18 C16 C15 108.000 3.000
VRX O18 C16 N17 108.000 3.000
VRX C15 C16 N17 108.000 3.000
VRX C16 C15 C19 117.000 3.000
VRX C16 C15 S14 108.000 3.000
VRX C19 C15 S14 108.000 3.000
VRX C15 C19 H19 120.000 3.000
VRX C15 C19 C20 120.000 3.000
VRX H19 C19 C20 120.000 3.000
VRX C19 C20 O24 108.000 3.000
VRX C19 C20 C21 108.000 3.000
VRX O24 C20 C21 108.000 3.000
VRX C20 O24 C23 108.000 3.000
VRX O24 C23 C25 126.000 3.000
VRX O24 C23 C22 108.000 3.000
VRX C25 C23 C22 126.000 3.000
VRX C23 C25 H251 109.470 3.000
VRX C23 C25 H252 109.470 3.000
VRX C23 C25 C26 109.470 3.000
VRX H251 C25 H252 107.900 3.000
VRX H251 C25 C26 109.470 3.000
VRX H252 C25 C26 109.470 3.000
VRX C25 C26 H263 109.470 3.000
VRX C25 C26 H262 109.470 3.000
VRX C25 C26 H261 109.470 3.000
VRX H263 C26 H262 109.470 3.000
VRX H263 C26 H261 109.470 3.000
VRX H262 C26 H261 109.470 3.000
VRX C23 C22 H22 126.000 3.000
VRX C23 C22 C21 108.000 3.000
VRX H22 C22 C21 126.000 3.000
VRX C22 C21 H21 126.000 3.000
VRX C22 C21 C20 108.000 3.000
VRX H21 C21 C20 126.000 3.000
VRX C15 S14 C13 89.744 3.000
VRX C16 N17 C13 108.000 3.000
VRX N17 C13 N12 108.000 3.000
VRX N17 C13 S14 108.000 3.000
VRX N12 C13 S14 108.000 3.000
VRX C13 N12 H12 120.000 3.000
VRX C13 N12 C8 120.000 3.000
VRX H12 N12 C8 118.500 3.000
VRX N12 C8 H8 108.550 3.000
VRX N12 C8 C9 111.600 3.000
VRX N12 C8 C6 109.470 3.000
VRX H8 C8 C9 108.810 3.000
VRX H8 C8 C6 109.470 3.000
VRX C9 C8 C6 109.500 3.000
VRX C8 C9 O11 118.500 3.000
VRX C8 C9 O10 118.500 3.000
VRX O11 C9 O10 123.000 3.000
VRX C8 C6 C1 120.000 3.000
VRX C8 C6 C5 120.000 3.000
VRX C1 C6 C5 120.000 3.000
VRX C6 C1 H1 120.000 3.000
VRX C6 C1 C2 120.000 3.000
VRX H1 C1 C2 120.000 3.000
VRX C6 C5 H5 120.000 3.000
VRX C6 C5 C4 120.000 3.000
VRX H5 C5 C4 120.000 3.000
VRX C5 C4 H4 120.000 3.000
VRX C5 C4 C3 120.000 3.000
VRX H4 C4 C3 120.000 3.000
VRX C4 C3 F 120.000 3.000
VRX C4 C3 C2 120.000 3.000
VRX F C3 C2 120.000 3.000
VRX C3 C2 H2 120.000 3.000
VRX C3 C2 C1 120.000 3.000
VRX H2 C2 C1 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
VRX CONST_1 O18 C16 C15 S14 180.000 0.000 0
VRX CONST_2 C16 C15 C19 C20 179.972 0.000 0
VRX var_1 C15 C19 C20 O24 31.758 20.000 1
VRX CONST_3 C19 C20 C21 C22 180.000 0.000 0
VRX CONST_4 C19 C20 O24 C23 180.000 0.000 0
VRX CONST_5 C20 O24 C23 C22 0.000 0.000 0
VRX var_2 O24 C23 C25 C26 -90.043 20.000 2
VRX var_3 C23 C25 C26 H261 -59.765 20.000 3
VRX CONST_6 O24 C23 C22 C21 0.000 0.000 0
VRX CONST_7 C23 C22 C21 C20 0.000 0.000 0
VRX CONST_8 C16 C15 S14 C13 0.000 0.000 0
VRX CONST_9 O18 C16 N17 C13 180.000 0.000 0
VRX CONST_10 C16 N17 C13 N12 180.000 0.000 0
VRX CONST_11 N17 C13 S14 C15 0.000 0.000 0
VRX var_4 N17 C13 N12 C8 0.009 20.000 1
VRX var_5 C13 N12 C8 C6 91.707 20.000 3
VRX var_6 N12 C8 C9 O10 -125.217 20.000 3
VRX var_7 N12 C8 C6 C5 32.023 20.000 1
VRX CONST_12 C8 C6 C1 C2 180.000 0.000 0
VRX CONST_13 C6 C1 C2 C3 0.000 0.000 0
VRX CONST_14 C8 C6 C5 C4 180.000 0.000 0
VRX CONST_15 C6 C5 C4 C3 0.000 0.000 0
VRX CONST_16 C5 C4 C3 C2 0.000 0.000 0
VRX CONST_17 C4 C3 C2 C1 0.000 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
VRX chir_01 C8 C6 C9 N12 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
VRX plan-1 C1 0.020
VRX plan-1 C2 0.020
VRX plan-1 C6 0.020
VRX plan-1 H1 0.020
VRX plan-1 C3 0.020
VRX plan-1 C4 0.020
VRX plan-1 C5 0.020
VRX plan-1 H2 0.020
VRX plan-1 F 0.020
VRX plan-1 H4 0.020
VRX plan-1 H5 0.020
VRX plan-1 C8 0.020
VRX plan-2 C9 0.020
VRX plan-2 C8 0.020
VRX plan-2 O10 0.020
VRX plan-2 O11 0.020
VRX plan-3 N12 0.020
VRX plan-3 C8 0.020
VRX plan-3 C13 0.020
VRX plan-3 H12 0.020
VRX plan-4 C13 0.020
VRX plan-4 N12 0.020
VRX plan-4 S14 0.020
VRX plan-4 N17 0.020
VRX plan-4 C15 0.020
VRX plan-4 C16 0.020
VRX plan-4 C19 0.020
VRX plan-4 O18 0.020
VRX plan-4 C20 0.020
VRX plan-4 H19 0.020
VRX plan-4 H12 0.020
VRX plan-5 C20 0.020
VRX plan-5 C19 0.020
VRX plan-5 C21 0.020
VRX plan-5 O24 0.020
VRX plan-5 C22 0.020
VRX plan-5 C23 0.020
VRX plan-5 H21 0.020
VRX plan-5 H22 0.020
VRX plan-5 C25 0.020
VRX plan-5 H19 0.020
# ------------------------------------------------------
|
