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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
NRQ NRQ '"{(4Z)-4-(4-hydroxybenzylidene)-2-[3' non-polymer 40 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NRQ
#
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
NRQ OXT O OC -0.500 0.000 0.000 0.000
NRQ C3 C C 0.000 -1.144 -0.448 -0.233
NRQ O3 O OC -0.500 -1.554 -0.536 -1.412
NRQ CA3 C CH2 0.000 -2.031 -0.880 0.907
NRQ HA31 H H 0.000 -2.209 -0.031 1.571
NRQ HA32 H H 0.000 -1.542 -1.681 1.465
NRQ N3 N NR5 0.000 -3.309 -1.362 0.375
NRQ C1 C CR5 0.000 -4.418 -0.589 0.106
NRQ CA1 C C 0.000 -4.490 0.867 0.309
NRQ CB1 C CH2 0.000 -3.353 1.592 0.984
NRQ HB11 H H 0.000 -2.419 1.363 0.467
NRQ HB12 H H 0.000 -3.281 1.267 2.024
NRQ CG1 C CH2 0.000 -3.609 3.099 0.935
NRQ HG11 H H 0.000 -4.544 3.326 1.452
NRQ HG12 H H 0.000 -3.682 3.422 -0.105
NRQ SD S S2 0.000 -2.241 3.971 1.746
NRQ CE C CH3 0.000 -2.717 5.714 1.590
NRQ HE3 H H 0.000 -3.647 5.881 2.075
NRQ HE2A H H 0.000 -1.979 6.334 2.036
NRQ HE1A H H 0.000 -2.812 5.974 0.564
NRQ N1 N N 0.000 -5.530 1.526 -0.090
NRQ H2 H H 0.000 -6.261 1.075 -0.520
NRQ C2 C CR5 0.000 -3.610 -2.644 0.071
NRQ O2 O O 0.000 -2.886 -3.617 0.177
NRQ CA2 C CR5 0.000 -4.999 -2.614 -0.421
NRQ N2 N NRD5 0.000 -5.393 -1.323 -0.359
NRQ CB2 C C1 0.000 -5.748 -3.691 -0.860
NRQ HB2 H H 0.000 -5.349 -4.689 -0.788
NRQ CG2 C CR6 0.000 -7.080 -3.475 -1.422
NRQ CD2 C CR16 0.000 -7.576 -2.171 -1.578
NRQ HD2 H H 0.000 -6.973 -1.322 -1.282
NRQ CD1 C CR16 0.000 -7.869 -4.570 -1.808
NRQ HD1 H H 0.000 -7.492 -5.579 -1.691
NRQ CE1 C CR16 0.000 -9.113 -4.361 -2.332
NRQ HE1 H H 0.000 -9.723 -5.206 -2.630
NRQ CZ C CR6 0.000 -9.598 -3.066 -2.485
NRQ CE2 C CR16 0.000 -8.821 -1.976 -2.104
NRQ HE2 H H 0.000 -9.205 -0.970 -2.226
NRQ OH O OH1 0.000 -10.835 -2.865 -3.005
NRQ HOH H H 0.000 -10.769 -2.782 -3.966
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
NRQ OXT n/a C3 START
NRQ C3 OXT CA3 .
NRQ O3 C3 . .
NRQ CA3 C3 N3 .
NRQ HA31 CA3 . .
NRQ HA32 CA3 . .
NRQ N3 CA3 C2 .
NRQ C1 N3 CA1 .
NRQ CA1 C1 N1 .
NRQ CB1 CA1 CG1 .
NRQ HB11 CB1 . .
NRQ HB12 CB1 . .
NRQ CG1 CB1 SD .
NRQ HG11 CG1 . .
NRQ HG12 CG1 . .
NRQ SD CG1 CE .
NRQ CE SD HE1A .
NRQ HE3 CE . .
NRQ HE2A CE . .
NRQ HE1A CE . .
NRQ N1 CA1 H2 .
NRQ H2 N1 . .
NRQ C2 N3 CA2 .
NRQ O2 C2 . .
NRQ CA2 C2 CB2 .
NRQ N2 CA2 . .
NRQ CB2 CA2 CG2 .
NRQ HB2 CB2 . .
NRQ CG2 CB2 CD1 .
NRQ CD2 CG2 HD2 .
NRQ HD2 CD2 . .
NRQ CD1 CG2 CE1 .
NRQ HD1 CD1 . .
NRQ CE1 CD1 CZ .
NRQ HE1 CE1 . .
NRQ CZ CE1 OH .
NRQ CE2 CZ HE2 .
NRQ HE2 CE2 . .
NRQ OH CZ HOH .
NRQ HOH OH . END
NRQ C1 N2 . ADD
NRQ CD2 CE2 . 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
NRQ C3 OXT deloc 1.250 0.020
NRQ CE SD single 1.762 0.020
NRQ SD CG1 single 1.762 0.020
NRQ CG1 CB1 single 1.524 0.020
NRQ O3 C3 deloc 1.250 0.020
NRQ CA3 C3 single 1.510 0.020
NRQ O2 C2 double 1.285 0.020
NRQ CA2 C2 single 1.490 0.020
NRQ C2 N3 single 1.337 0.020
NRQ CB2 CA2 double 1.483 0.020
NRQ N2 CA2 single 1.350 0.020
NRQ CG2 CB2 single 1.480 0.020
NRQ CD2 CG2 double 1.390 0.020
NRQ CD2 CE2 single 1.390 0.020
NRQ C1 N3 single 1.337 0.020
NRQ N3 CA3 single 1.462 0.020
NRQ CD1 CG2 single 1.390 0.020
NRQ CE2 CZ double 1.390 0.020
NRQ C1 N2 double 1.350 0.020
NRQ CA1 C1 single 1.490 0.020
NRQ OH CZ single 1.362 0.020
NRQ CZ CE1 single 1.390 0.020
NRQ CB1 CA1 single 1.510 0.020
NRQ N1 CA1 double 1.260 0.020
NRQ CE1 CD1 double 1.390 0.020
NRQ H2 N1 single 0.954 0.020
NRQ HE1A CE single 1.059 0.020
NRQ HE2A CE single 1.059 0.020
NRQ HE3 CE single 1.059 0.020
NRQ HG11 CG1 single 1.092 0.020
NRQ HG12 CG1 single 1.092 0.020
NRQ HB11 CB1 single 1.092 0.020
NRQ HB12 CB1 single 1.092 0.020
NRQ HOH OH single 0.967 0.020
NRQ HD2 CD2 single 1.083 0.020
NRQ HE2 CE2 single 1.083 0.020
NRQ HE1 CE1 single 1.083 0.020
NRQ HD1 CD1 single 1.083 0.020
NRQ HB2 CB2 single 1.077 0.020
NRQ HA31 CA3 single 1.092 0.020
NRQ HA32 CA3 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
NRQ OXT C3 O3 123.000 3.000
NRQ OXT C3 CA3 118.500 3.000
NRQ O3 C3 CA3 118.500 3.000
NRQ C3 CA3 HA31 109.470 3.000
NRQ C3 CA3 HA32 109.470 3.000
NRQ C3 CA3 N3 109.500 3.000
NRQ HA31 CA3 HA32 107.900 3.000
NRQ HA31 CA3 N3 109.500 3.000
NRQ HA32 CA3 N3 109.500 3.000
NRQ CA3 N3 C1 126.000 3.000
NRQ CA3 N3 C2 126.000 3.000
NRQ C1 N3 C2 108.000 3.000
NRQ N3 C1 CA1 126.000 3.000
NRQ N3 C1 N2 108.000 3.000
NRQ CA1 C1 N2 126.000 3.000
NRQ C1 CA1 CB1 116.500 3.000
NRQ C1 CA1 N1 120.000 3.000
NRQ CB1 CA1 N1 116.500 3.000
NRQ CA1 CB1 HB11 109.470 3.000
NRQ CA1 CB1 HB12 109.470 3.000
NRQ CA1 CB1 CG1 109.470 3.000
NRQ HB11 CB1 HB12 107.900 3.000
NRQ HB11 CB1 CG1 109.470 3.000
NRQ HB12 CB1 CG1 109.470 3.000
NRQ CB1 CG1 HG11 109.470 3.000
NRQ CB1 CG1 HG12 109.470 3.000
NRQ CB1 CG1 SD 109.500 3.000
NRQ HG11 CG1 HG12 107.900 3.000
NRQ HG11 CG1 SD 109.500 3.000
NRQ HG12 CG1 SD 109.500 3.000
NRQ CG1 SD CE 103.020 3.000
NRQ SD CE HE3 109.500 3.000
NRQ SD CE HE2A 109.500 3.000
NRQ SD CE HE1A 109.500 3.000
NRQ HE3 CE HE2A 109.470 3.000
NRQ HE3 CE HE1A 109.470 3.000
NRQ HE2A CE HE1A 109.470 3.000
NRQ CA1 N1 H2 120.000 3.000
NRQ N3 C2 O2 108.000 3.000
NRQ N3 C2 CA2 108.000 3.000
NRQ O2 C2 CA2 108.000 3.000
NRQ C2 CA2 N2 108.000 3.000
NRQ C2 CA2 CB2 117.000 3.000
NRQ N2 CA2 CB2 108.000 3.000
NRQ CA2 N2 C1 108.000 3.000
NRQ CA2 CB2 HB2 120.000 3.000
NRQ CA2 CB2 CG2 120.000 3.000
NRQ HB2 CB2 CG2 120.000 3.000
NRQ CB2 CG2 CD2 120.000 3.000
NRQ CB2 CG2 CD1 120.000 3.000
NRQ CD2 CG2 CD1 120.000 3.000
NRQ CG2 CD2 HD2 120.000 3.000
NRQ CG2 CD2 CE2 120.000 3.000
NRQ HD2 CD2 CE2 120.000 3.000
NRQ CG2 CD1 HD1 120.000 3.000
NRQ CG2 CD1 CE1 120.000 3.000
NRQ HD1 CD1 CE1 120.000 3.000
NRQ CD1 CE1 HE1 120.000 3.000
NRQ CD1 CE1 CZ 120.000 3.000
NRQ HE1 CE1 CZ 120.000 3.000
NRQ CE1 CZ CE2 120.000 3.000
NRQ CE1 CZ OH 120.000 3.000
NRQ CE2 CZ OH 120.000 3.000
NRQ CZ CE2 HE2 120.000 3.000
NRQ CZ CE2 CD2 120.000 3.000
NRQ HE2 CE2 CD2 120.000 3.000
NRQ CZ OH HOH 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
NRQ var_1 OXT C3 CA3 N3 179.975 20.000 3
NRQ var_2 C3 CA3 N3 C2 92.778 20.000 1
NRQ CONST_1 CA3 N3 C1 CA1 0.000 0.000 0
NRQ CONST_2 N3 C1 N2 CA2 0.000 0.000 0
NRQ var_3 N3 C1 CA1 N1 173.461 20.000 1
NRQ var_4 C1 CA1 CB1 CG1 173.977 20.000 3
NRQ var_5 CA1 CB1 CG1 SD -179.980 20.000 3
NRQ var_6 CB1 CG1 SD CE 179.997 20.000 1
NRQ var_7 CG1 SD CE HE1A -59.963 20.000 1
NRQ CONST_3 C1 CA1 N1 H2 0.000 0.000 0
NRQ CONST_4 CA3 N3 C2 CA2 180.000 0.000 0
NRQ CONST_5 N3 C2 CA2 CB2 180.000 0.000 0
NRQ CONST_6 C2 CA2 N2 C1 0.000 0.000 0
NRQ var_8 C2 CA2 CB2 CG2 -174.979 20.000 1
NRQ var_9 CA2 CB2 CG2 CD1 -176.917 20.000 1
NRQ CONST_7 CB2 CG2 CD2 CE2 180.000 0.000 0
NRQ CONST_8 CG2 CD2 CE2 CZ 0.000 0.000 0
NRQ CONST_9 CB2 CG2 CD1 CE1 180.000 0.000 0
NRQ CONST_10 CG2 CD1 CE1 CZ 0.000 0.000 0
NRQ CONST_11 CD1 CE1 CZ OH 180.000 0.000 0
NRQ CONST_12 CE1 CZ CE2 CD2 0.000 0.000 0
NRQ var_10 CE1 CZ OH HOH -89.993 20.000 1
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
NRQ plan-1 N1 0.020
NRQ plan-1 CA1 0.020
NRQ plan-1 H2 0.020
NRQ plan-1 CB1 0.020
NRQ plan-1 C1 0.020
NRQ plan-2 C1 0.020
NRQ plan-2 CA1 0.020
NRQ plan-2 N2 0.020
NRQ plan-2 N3 0.020
NRQ plan-2 CA2 0.020
NRQ plan-2 C2 0.020
NRQ plan-2 CB2 0.020
NRQ plan-2 O2 0.020
NRQ plan-2 CA3 0.020
NRQ plan-2 HB2 0.020
NRQ plan-3 CD2 0.020
NRQ plan-3 CE2 0.020
NRQ plan-3 CG2 0.020
NRQ plan-3 HD2 0.020
NRQ plan-3 CZ 0.020
NRQ plan-3 CE1 0.020
NRQ plan-3 CD1 0.020
NRQ plan-3 HE2 0.020
NRQ plan-3 OH 0.020
NRQ plan-3 HE1 0.020
NRQ plan-3 HD1 0.020
NRQ plan-3 CB2 0.020
NRQ plan-3 HB2 0.020
NRQ plan-4 CB2 0.020
NRQ plan-4 CG2 0.020
NRQ plan-4 CA2 0.020
NRQ plan-4 HB2 0.020
NRQ plan-5 C3 0.020
NRQ plan-5 CA3 0.020
NRQ plan-5 O3 0.020
NRQ plan-5 OXT 0.020
# ------------------------------------------------------
|
