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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
QLP QLP 'N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPH' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QLP
#
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
QLP O1P O OP -0.666 0.000 0.000 0.000
QLP P P P 0.000 -0.044 0.704 -1.339
QLP O3P O OP -0.666 0.734 2.000 -1.404
QLP O2P O OP -0.666 0.403 -0.367 -2.310
QLP O4P O O2 0.000 -1.629 0.841 -1.618
QLP C5A C CH2 0.000 -2.426 -0.336 -1.573
QLP H5A1 H H 0.000 -2.353 -0.787 -0.581
QLP H5A2 H H 0.000 -2.068 -1.046 -2.322
QLP C5 C CR6 0.000 -3.846 0.014 -1.857
QLP C6 C CR16 0.000 -4.317 0.003 -3.160
QLP H6 H H 0.000 -3.624 -0.266 -3.948
QLP N1 N NRD6 0.000 -5.587 0.306 -3.509
QLP C2 C CR6 0.000 -6.424 0.636 -2.499
QLP C2A C CH3 0.000 -7.824 0.970 -2.897
QLP H2A3 H H 0.000 -8.136 0.314 -3.665
QLP H2A2 H H 0.000 -8.461 0.863 -2.058
QLP H2A1 H H 0.000 -7.861 1.968 -3.245
QLP C3 C CR6 0.000 -6.052 0.676 -1.165
QLP O3 O OH1 0.000 -6.945 1.016 -0.198
QLP HO3 H H 0.000 -7.843 0.852 -0.517
QLP C4 C CR6 0.000 -4.739 0.357 -0.853
QLP C4A C CH2 0.000 -4.285 0.386 0.578
QLP H4A1 H H 0.000 -4.863 1.149 1.104
QLP H4A2 H H 0.000 -3.228 0.657 0.594
QLP N N NH1 0.000 -4.469 -0.907 1.236
QLP HN H H 0.000 -4.872 -1.719 0.791
QLP CA C CH1 0.000 -4.003 -0.876 2.600
QLP HA H H 0.000 -4.562 -0.084 3.116
QLP C C C 0.000 -2.527 -0.527 2.706
QLP O O OC -0.500 -2.284 0.533 3.325
QLP OXT O OC -0.500 -1.621 -1.259 2.251
QLP CB C CH2 0.000 -4.309 -2.192 3.325
QLP HB1 H H 0.000 -3.692 -2.966 2.864
QLP HB2 H H 0.000 -5.363 -2.418 3.153
QLP CG C CH2 0.000 -4.034 -2.149 4.831
QLP HG1 H H 0.000 -4.618 -1.339 5.273
QLP HG2 H H 0.000 -2.971 -1.959 4.991
QLP CD C C 0.000 -4.416 -3.460 5.480
QLP OE1 O O 0.000 -4.868 -4.406 4.839
QLP NE2 N NH2 0.000 -4.193 -3.487 6.838
QLP HE22 H H 0.000 -3.806 -2.677 7.319
QLP HE21 H H 0.000 -4.412 -4.317 7.386
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
QLP O1P n/a P START
QLP P O1P O4P .
QLP O3P P . .
QLP O2P P . .
QLP O4P P C5A .
QLP C5A O4P C5 .
QLP H5A1 C5A . .
QLP H5A2 C5A . .
QLP C5 C5A C6 .
QLP C6 C5 N1 .
QLP H6 C6 . .
QLP N1 C6 C2 .
QLP C2 N1 C3 .
QLP C2A C2 H2A1 .
QLP H2A3 C2A . .
QLP H2A2 C2A . .
QLP H2A1 C2A . .
QLP C3 C2 C4 .
QLP O3 C3 HO3 .
QLP HO3 O3 . .
QLP C4 C3 C4A .
QLP C4A C4 N .
QLP H4A1 C4A . .
QLP H4A2 C4A . .
QLP N C4A CA .
QLP HN N . .
QLP CA N CB .
QLP HA CA . .
QLP C CA OXT .
QLP O C . .
QLP OXT C . .
QLP CB CA CG .
QLP HB1 CB . .
QLP HB2 CB . .
QLP CG CB CD .
QLP HG1 CG . .
QLP HG2 CG . .
QLP CD CG NE2 .
QLP OE1 CD . .
QLP NE2 CD HE21 .
QLP HE22 NE2 . .
QLP HE21 NE2 . END
QLP C4 C5 . 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
QLP OXT C deloc 1.250 0.020
QLP C CA single 1.500 0.020
QLP O C deloc 1.250 0.020
QLP CA N single 1.450 0.020
QLP CB CA single 1.524 0.020
QLP HA CA single 1.099 0.020
QLP CG CB single 1.524 0.020
QLP HB1 CB single 1.092 0.020
QLP HB2 CB single 1.092 0.020
QLP CD CG single 1.510 0.020
QLP HG1 CG single 1.092 0.020
QLP HG2 CG single 1.092 0.020
QLP NE2 CD single 1.332 0.020
QLP OE1 CD double 1.220 0.020
QLP HE21 NE2 single 1.010 0.020
QLP HE22 NE2 single 1.010 0.020
QLP N C4A single 1.450 0.020
QLP HN N single 1.010 0.020
QLP C4A C4 single 1.511 0.020
QLP H4A1 C4A single 1.092 0.020
QLP H4A2 C4A single 1.092 0.020
QLP C4 C5 double 1.487 0.020
QLP C4 C3 single 1.487 0.020
QLP C6 C5 single 1.390 0.020
QLP C5 C5A single 1.511 0.020
QLP C5A O4P single 1.426 0.020
QLP H5A1 C5A single 1.092 0.020
QLP H5A2 C5A single 1.092 0.020
QLP O4P P single 1.610 0.020
QLP O3P P deloc 1.510 0.020
QLP P O1P deloc 1.510 0.020
QLP O2P P deloc 1.510 0.020
QLP N1 C6 double 1.337 0.020
QLP H6 C6 single 1.083 0.020
QLP C2 N1 single 1.350 0.020
QLP C2A C2 single 1.506 0.020
QLP C3 C2 double 1.487 0.020
QLP H2A1 C2A single 1.059 0.020
QLP H2A2 C2A single 1.059 0.020
QLP H2A3 C2A single 1.059 0.020
QLP O3 C3 single 1.362 0.020
QLP HO3 O3 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
QLP O1P P O3P 119.900 3.000
QLP O1P P O2P 119.900 3.000
QLP O1P P O4P 108.200 3.000
QLP O3P P O2P 119.900 3.000
QLP O3P P O4P 108.200 3.000
QLP O2P P O4P 108.200 3.000
QLP P O4P C5A 120.500 3.000
QLP O4P C5A H5A1 109.470 3.000
QLP O4P C5A H5A2 109.470 3.000
QLP O4P C5A C5 109.470 3.000
QLP H5A1 C5A H5A2 107.900 3.000
QLP H5A1 C5A C5 109.470 3.000
QLP H5A2 C5A C5 109.470 3.000
QLP C5A C5 C6 120.000 3.000
QLP C5A C5 C4 120.000 3.000
QLP C6 C5 C4 120.000 3.000
QLP C5 C6 H6 120.000 3.000
QLP C5 C6 N1 120.000 3.000
QLP H6 C6 N1 120.000 3.000
QLP C6 N1 C2 120.000 3.000
QLP N1 C2 C2A 120.000 3.000
QLP N1 C2 C3 120.000 3.000
QLP C2A C2 C3 120.000 3.000
QLP C2 C2A H2A3 109.470 3.000
QLP C2 C2A H2A2 109.470 3.000
QLP C2 C2A H2A1 109.470 3.000
QLP H2A3 C2A H2A2 109.470 3.000
QLP H2A3 C2A H2A1 109.470 3.000
QLP H2A2 C2A H2A1 109.470 3.000
QLP C2 C3 O3 120.000 3.000
QLP C2 C3 C4 120.000 3.000
QLP O3 C3 C4 120.000 3.000
QLP C3 O3 HO3 109.470 3.000
QLP C3 C4 C4A 120.000 3.000
QLP C3 C4 C5 120.000 3.000
QLP C4A C4 C5 120.000 3.000
QLP C4 C4A H4A1 109.470 3.000
QLP C4 C4A H4A2 109.470 3.000
QLP C4 C4A N 109.500 3.000
QLP H4A1 C4A H4A2 107.900 3.000
QLP H4A1 C4A N 109.470 3.000
QLP H4A2 C4A N 109.470 3.000
QLP C4A N HN 118.500 3.000
QLP C4A N CA 120.000 3.000
QLP HN N CA 118.500 3.000
QLP N CA HA 108.550 3.000
QLP N CA C 111.600 3.000
QLP N CA CB 110.000 3.000
QLP HA CA C 108.810 3.000
QLP HA CA CB 108.340 3.000
QLP C CA CB 109.470 3.000
QLP CA C O 118.500 3.000
QLP CA C OXT 118.500 3.000
QLP O C OXT 123.000 3.000
QLP CA CB HB1 109.470 3.000
QLP CA CB HB2 109.470 3.000
QLP CA CB CG 111.000 3.000
QLP HB1 CB HB2 107.900 3.000
QLP HB1 CB CG 109.470 3.000
QLP HB2 CB CG 109.470 3.000
QLP CB CG HG1 109.470 3.000
QLP CB CG HG2 109.470 3.000
QLP CB CG CD 109.470 3.000
QLP HG1 CG HG2 107.900 3.000
QLP HG1 CG CD 109.470 3.000
QLP HG2 CG CD 109.470 3.000
QLP CG CD OE1 120.500 3.000
QLP CG CD NE2 116.500 3.000
QLP OE1 CD NE2 123.000 3.000
QLP CD NE2 HE22 120.000 3.000
QLP CD NE2 HE21 120.000 3.000
QLP HE22 NE2 HE21 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
QLP var_1 O1P P O4P C5A -54.290 20.000 1
QLP var_2 P O4P C5A C5 -179.968 20.000 1
QLP var_3 O4P C5A C5 C6 90.000 20.000 2
QLP CONST_1 C5A C5 C6 N1 180.000 0.000 0
QLP CONST_2 C5 C6 N1 C2 0.000 0.000 0
QLP CONST_3 C6 N1 C2 C3 0.000 0.000 0
QLP var_4 N1 C2 C2A H2A1 -80.551 20.000 1
QLP CONST_4 N1 C2 C3 C4 0.000 0.000 0
QLP var_5 C2 C3 O3 HO3 22.986 20.000 1
QLP CONST_5 C2 C3 C4 C4A 180.000 0.000 0
QLP CONST_6 C3 C4 C5 C5A 180.000 0.000 0
QLP var_6 C3 C4 C4A N 90.006 20.000 2
QLP var_7 C4 C4A N CA 178.728 20.000 3
QLP var_8 C4A N CA CB 174.959 20.000 3
QLP var_9 N CA C OXT -64.672 20.000 3
QLP var_10 N CA CB CG -171.147 20.000 3
QLP var_11 CA CB CG CD 177.571 20.000 3
QLP var_12 CB CG CD NE2 -179.993 20.000 3
QLP CONST_7 CG CD NE2 HE21 180.000 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
QLP chir_01 CA C CB N 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
QLP plan-1 C 0.020
QLP plan-1 OXT 0.020
QLP plan-1 O 0.020
QLP plan-1 CA 0.020
QLP plan-2 CD 0.020
QLP plan-2 CG 0.020
QLP plan-2 NE2 0.020
QLP plan-2 OE1 0.020
QLP plan-2 HE22 0.020
QLP plan-2 HE21 0.020
QLP plan-3 NE2 0.020
QLP plan-3 CD 0.020
QLP plan-3 HE21 0.020
QLP plan-3 HE22 0.020
QLP plan-4 N 0.020
QLP plan-4 CA 0.020
QLP plan-4 C4A 0.020
QLP plan-4 HN 0.020
QLP plan-5 C4 0.020
QLP plan-5 C4A 0.020
QLP plan-5 C5 0.020
QLP plan-5 C3 0.020
QLP plan-5 C6 0.020
QLP plan-5 N1 0.020
QLP plan-5 C2 0.020
QLP plan-5 C5A 0.020
QLP plan-5 H6 0.020
QLP plan-5 C2A 0.020
QLP plan-5 O3 0.020
# ------------------------------------------------------
|
