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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
QDS QDS 'N-(quinoxalin-2-ylcarbonyl)-D-serine' non-polymer 29 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QDS
#
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
QDS OXT O OC -0.500 0.000 0.000 0.000
QDS C C C 0.000 -1.240 0.027 -0.165
QDS O O OC -0.500 -1.722 -0.102 -1.312
QDS CA C CH1 0.000 -2.154 0.216 1.019
QDS HA H H 0.000 -1.999 -0.603 1.735
QDS CB C CH2 0.000 -1.841 1.552 1.696
QDS HB2 H H 0.000 -0.832 1.521 2.112
QDS HB3 H H 0.000 -2.560 1.729 2.499
QDS OG O OH1 0.000 -1.930 2.606 0.734
QDS HG H H 0.000 -1.732 3.450 1.163
QDS N N NH1 0.000 -3.547 0.212 0.567
QDS H H H 0.000 -4.017 1.085 0.371
QDS C11 C C 0.000 -4.202 -0.957 0.411
QDS O12 O O 0.000 -3.636 -2.006 0.647
QDS C2 C CR6 0.000 -5.611 -0.961 -0.046
QDS C3 C CR16 0.000 -6.289 -2.181 -0.206
QDS H3 H H 0.000 -5.777 -3.112 0.007
QDS N4 N NRD6 0.000 -7.537 -2.205 -0.611
QDS C10 C CR66 0.000 -8.172 -1.056 -0.874
QDS C5 C CR16 0.000 -9.508 -1.052 -1.309
QDS H5 H H 0.000 -10.042 -1.986 -1.437
QDS C9 C CR66 0.000 -7.489 0.179 -0.713
QDS N1 N NRD6 0.000 -6.221 0.184 -0.301
QDS C8 C CR16 0.000 -8.166 1.381 -0.994
QDS H8 H H 0.000 -7.659 2.331 -0.878
QDS C7 C CR16 0.000 -9.461 1.344 -1.411
QDS H7 H H 0.000 -9.979 2.270 -1.625
QDS C6 C CR16 0.000 -10.130 0.131 -1.569
QDS H6 H H 0.000 -11.160 0.130 -1.902
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
QDS OXT n/a C START
QDS C OXT CA .
QDS O C . .
QDS CA C N .
QDS HA CA . .
QDS CB CA OG .
QDS HB2 CB . .
QDS HB3 CB . .
QDS OG CB HG .
QDS HG OG . .
QDS N CA C11 .
QDS H N . .
QDS C11 N C2 .
QDS O12 C11 . .
QDS C2 C11 C3 .
QDS C3 C2 N4 .
QDS H3 C3 . .
QDS N4 C3 C10 .
QDS C10 N4 C9 .
QDS C5 C10 H5 .
QDS H5 C5 . .
QDS C9 C10 C8 .
QDS N1 C9 . .
QDS C8 C9 C7 .
QDS H8 C8 . .
QDS C7 C8 C6 .
QDS H7 C7 . .
QDS C6 C7 H6 .
QDS H6 C6 . END
QDS N1 C2 . ADD
QDS C5 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
QDS N1 C2 double 1.350 0.020
QDS N1 C9 single 1.350 0.020
QDS C3 C2 single 1.390 0.020
QDS C2 C11 single 1.500 0.020
QDS N4 C3 double 1.337 0.020
QDS C10 N4 single 1.350 0.020
QDS C5 C6 double 1.390 0.020
QDS C5 C10 single 1.390 0.020
QDS C6 C7 single 1.390 0.020
QDS C7 C8 double 1.390 0.020
QDS C8 C9 single 1.390 0.020
QDS C9 C10 double 1.490 0.020
QDS O12 C11 double 1.220 0.020
QDS C11 N single 1.330 0.020
QDS N CA single 1.450 0.020
QDS CA C single 1.500 0.020
QDS CB CA single 1.524 0.020
QDS O C deloc 1.250 0.020
QDS C OXT deloc 1.250 0.020
QDS OG CB single 1.432 0.020
QDS H3 C3 single 1.083 0.020
QDS H5 C5 single 1.083 0.020
QDS H6 C6 single 1.083 0.020
QDS H7 C7 single 1.083 0.020
QDS H8 C8 single 1.083 0.020
QDS H N single 1.010 0.020
QDS HA CA single 1.099 0.020
QDS HB2 CB single 1.092 0.020
QDS HB3 CB single 1.092 0.020
QDS HG OG 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
QDS OXT C O 123.000 3.000
QDS OXT C CA 118.500 3.000
QDS O C CA 118.500 3.000
QDS C CA HA 108.810 3.000
QDS C CA CB 109.470 3.000
QDS C CA N 111.600 3.000
QDS HA CA CB 108.340 3.000
QDS HA CA N 108.550 3.000
QDS CB CA N 110.000 3.000
QDS CA CB HB2 109.470 3.000
QDS CA CB HB3 109.470 3.000
QDS CA CB OG 109.470 3.000
QDS HB2 CB HB3 107.900 3.000
QDS HB2 CB OG 109.470 3.000
QDS HB3 CB OG 109.470 3.000
QDS CB OG HG 109.470 3.000
QDS CA N H 118.500 3.000
QDS CA N C11 121.500 3.000
QDS H N C11 120.000 3.000
QDS N C11 O12 123.000 3.000
QDS N C11 C2 120.000 3.000
QDS O12 C11 C2 120.500 3.000
QDS C11 C2 C3 120.000 3.000
QDS C11 C2 N1 120.000 3.000
QDS C3 C2 N1 120.000 3.000
QDS C2 C3 H3 120.000 3.000
QDS C2 C3 N4 120.000 3.000
QDS H3 C3 N4 120.000 3.000
QDS C3 N4 C10 120.000 3.000
QDS N4 C10 C5 120.000 3.000
QDS N4 C10 C9 120.000 3.000
QDS C5 C10 C9 120.000 3.000
QDS C10 C5 H5 120.000 3.000
QDS C10 C5 C6 120.000 3.000
QDS H5 C5 C6 120.000 3.000
QDS C10 C9 N1 120.000 3.000
QDS C10 C9 C8 120.000 3.000
QDS N1 C9 C8 120.000 3.000
QDS C9 N1 C2 120.000 3.000
QDS C9 C8 H8 120.000 3.000
QDS C9 C8 C7 120.000 3.000
QDS H8 C8 C7 120.000 3.000
QDS C8 C7 H7 120.000 3.000
QDS C8 C7 C6 120.000 3.000
QDS H7 C7 C6 120.000 3.000
QDS C7 C6 H6 120.000 3.000
QDS C7 C6 C5 120.000 3.000
QDS H6 C6 C5 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
QDS var_1 OXT C CA N 179.996 20.000 3
QDS var_2 C CA CB OG 55.010 20.000 3
QDS var_3 CA CB OG HG -179.989 20.000 1
QDS var_4 C CA N C11 84.995 20.000 3
QDS CONST_1 CA N C11 C2 180.000 0.000 0
QDS var_5 N C11 C2 C3 -179.988 20.000 1
QDS CONST_2 C11 C2 C3 N4 180.000 0.000 0
QDS CONST_3 C2 C3 N4 C10 0.000 0.000 0
QDS CONST_4 C3 N4 C10 C9 0.000 0.000 0
QDS CONST_5 N4 C10 C5 C6 180.000 0.000 0
QDS CONST_6 C10 C5 C6 C7 0.000 0.000 0
QDS CONST_7 N4 C10 C9 C8 180.000 0.000 0
QDS CONST_8 C10 C9 N1 C2 0.000 0.000 0
QDS CONST_9 C9 N1 C2 C11 180.000 0.000 0
QDS CONST_10 C10 C9 C8 C7 0.000 0.000 0
QDS CONST_11 C9 C8 C7 C6 0.000 0.000 0
QDS CONST_12 C8 C7 C6 C5 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
QDS chir_01 CA N C CB 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
QDS plan-1 N1 0.020
QDS plan-1 C2 0.020
QDS plan-1 C9 0.020
QDS plan-1 C3 0.020
QDS plan-1 N4 0.020
QDS plan-1 C11 0.020
QDS plan-1 H3 0.020
QDS plan-1 C10 0.020
QDS plan-1 C5 0.020
QDS plan-1 C6 0.020
QDS plan-1 H5 0.020
QDS plan-1 C7 0.020
QDS plan-1 C8 0.020
QDS plan-1 H6 0.020
QDS plan-1 H7 0.020
QDS plan-1 H8 0.020
QDS plan-2 C11 0.020
QDS plan-2 C2 0.020
QDS plan-2 O12 0.020
QDS plan-2 N 0.020
QDS plan-2 H 0.020
QDS plan-3 N 0.020
QDS plan-3 C11 0.020
QDS plan-3 CA 0.020
QDS plan-3 H 0.020
QDS plan-4 C 0.020
QDS plan-4 CA 0.020
QDS plan-4 O 0.020
QDS plan-4 OXT 0.020
# ------------------------------------------------------
|
