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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
OCQ OCQ '(3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXO' non-polymer 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OCQ
#
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
OCQ O O O 0.000 0.000 0.000 0.000
OCQ C C C 0.000 -0.724 0.476 0.841
OCQ CMK C CH2 0.000 -0.217 1.580 1.733
OCQ HMK1 H H 0.000 -0.268 1.257 2.775
OCQ HMK2 H H 0.000 -0.836 2.469 1.598
OCQ OMP O OH1 0.000 1.138 1.884 1.393
OCQ HMP H H 0.000 1.462 2.592 1.966
OCQ CA C CH1 0.000 -2.134 -0.031 0.998
OCQ HA H H 0.000 -2.385 -0.092 2.066
OCQ N N NH2 0.000 -2.244 -1.366 0.393
OCQ HN2 H H 0.000 -2.517 -2.162 0.957
OCQ HN1 H H 0.000 -2.047 -1.499 -0.592
OCQ CB C CH2 0.000 -3.102 0.925 0.300
OCQ HB1 H H 0.000 -2.909 0.917 -0.774
OCQ HB2 H H 0.000 -2.956 1.936 0.688
OCQ CG C CH1 0.000 -4.541 0.479 0.565
OCQ HG H H 0.000 -4.733 0.415 1.645
OCQ CD2 C C 0.000 -4.812 -0.853 -0.101
OCQ OAD O O 0.000 -4.446 -1.929 0.322
OCQ CD1 C CH2 0.000 -5.538 1.450 -0.106
OCQ HD11 H H 0.000 -5.117 2.443 -0.280
OCQ HD12 H H 0.000 -6.478 1.545 0.441
OCQ CAE C CH2 0.000 -5.796 0.754 -1.460
OCQ HAE1 H H 0.000 -5.128 1.132 -2.236
OCQ HAE2 H H 0.000 -6.833 0.879 -1.781
OCQ NAH N NH1 0.000 -5.523 -0.670 -1.227
OCQ HAH H H 0.000 -5.830 -1.416 -1.835
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
OCQ O n/a C START
OCQ C O CA .
OCQ CMK C OMP .
OCQ HMK1 CMK . .
OCQ HMK2 CMK . .
OCQ OMP CMK HMP .
OCQ HMP OMP . .
OCQ CA C CB .
OCQ HA CA . .
OCQ N CA HN1 .
OCQ HN2 N . .
OCQ HN1 N . .
OCQ CB CA CG .
OCQ HB1 CB . .
OCQ HB2 CB . .
OCQ CG CB CD1 .
OCQ HG CG . .
OCQ CD2 CG OAD .
OCQ OAD CD2 . .
OCQ CD1 CG CAE .
OCQ HD11 CD1 . .
OCQ HD12 CD1 . .
OCQ CAE CD1 NAH .
OCQ HAE1 CAE . .
OCQ HAE2 CAE . .
OCQ NAH CAE HAH .
OCQ HAH NAH . END
OCQ CD2 NAH . 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
OCQ OAD CD2 double 1.220 0.020
OCQ CD2 CG single 1.500 0.020
OCQ CD2 NAH single 1.330 0.020
OCQ HAH NAH single 1.010 0.020
OCQ NAH CAE single 1.450 0.020
OCQ HAE1 CAE single 1.092 0.020
OCQ HAE2 CAE single 1.092 0.020
OCQ CAE CD1 single 1.524 0.020
OCQ CD1 CG single 1.524 0.020
OCQ HD11 CD1 single 1.092 0.020
OCQ HD12 CD1 single 1.092 0.020
OCQ CG CB single 1.524 0.020
OCQ HG CG single 1.099 0.020
OCQ CB CA single 1.524 0.020
OCQ HB1 CB single 1.092 0.020
OCQ HB2 CB single 1.092 0.020
OCQ CA C single 1.500 0.020
OCQ HA CA single 1.099 0.020
OCQ N CA single 1.450 0.020
OCQ HN1 N single 1.010 0.020
OCQ HN2 N single 1.010 0.020
OCQ CMK C single 1.510 0.020
OCQ C O double 1.220 0.020
OCQ OMP CMK single 1.432 0.020
OCQ HMK1 CMK single 1.092 0.020
OCQ HMK2 CMK single 1.092 0.020
OCQ HMP OMP 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
OCQ O C CMK 120.500 3.000
OCQ O C CA 120.500 3.000
OCQ CMK C CA 120.000 3.000
OCQ C CMK HMK1 109.470 3.000
OCQ C CMK HMK2 109.470 3.000
OCQ C CMK OMP 109.500 3.000
OCQ HMK1 CMK HMK2 107.900 3.000
OCQ HMK1 CMK OMP 109.470 3.000
OCQ HMK2 CMK OMP 109.470 3.000
OCQ CMK OMP HMP 109.470 3.000
OCQ C CA HA 108.810 3.000
OCQ C CA N 109.470 3.000
OCQ C CA CB 109.470 3.000
OCQ HA CA N 109.470 3.000
OCQ HA CA CB 108.340 3.000
OCQ N CA CB 109.470 3.000
OCQ CA N HN2 120.000 3.000
OCQ CA N HN1 120.000 3.000
OCQ HN2 N HN1 120.000 3.000
OCQ CA CB HB1 109.470 3.000
OCQ CA CB HB2 109.470 3.000
OCQ CA CB CG 111.000 3.000
OCQ HB1 CB HB2 107.900 3.000
OCQ HB1 CB CG 109.470 3.000
OCQ HB2 CB CG 109.470 3.000
OCQ CB CG HG 108.340 3.000
OCQ CB CG CD2 109.470 3.000
OCQ CB CG CD1 109.470 3.000
OCQ HG CG CD2 108.810 3.000
OCQ HG CG CD1 108.340 3.000
OCQ CD2 CG CD1 109.470 3.000
OCQ CG CD2 OAD 120.500 3.000
OCQ CG CD2 NAH 116.500 3.000
OCQ OAD CD2 NAH 123.000 3.000
OCQ CG CD1 HD11 109.470 3.000
OCQ CG CD1 HD12 109.470 3.000
OCQ CG CD1 CAE 111.000 3.000
OCQ HD11 CD1 HD12 107.900 3.000
OCQ HD11 CD1 CAE 109.470 3.000
OCQ HD12 CD1 CAE 109.470 3.000
OCQ CD1 CAE HAE1 109.470 3.000
OCQ CD1 CAE HAE2 109.470 3.000
OCQ CD1 CAE NAH 112.000 3.000
OCQ HAE1 CAE HAE2 107.900 3.000
OCQ HAE1 CAE NAH 109.470 3.000
OCQ HAE2 CAE NAH 109.470 3.000
OCQ CAE NAH HAH 118.500 3.000
OCQ CAE NAH CD2 121.500 3.000
OCQ HAH NAH CD2 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
OCQ var_1 O C CMK OMP -0.035 20.000 3
OCQ var_2 C CMK OMP HMP -179.966 20.000 1
OCQ var_3 O C CA CB -99.956 20.000 3
OCQ var_4 C CA N HN1 -59.994 20.000 1
OCQ var_5 C CA CB CG -175.001 20.000 3
OCQ var_6 CA CB CG CD1 178.753 20.000 3
OCQ var_7 CB CG CD2 OAD 90.000 20.000 3
OCQ CONST_1 CG CD2 NAH CAE 0.000 0.000 0
OCQ var_8 CB CG CD1 CAE 90.000 20.000 3
OCQ var_9 CG CD1 CAE NAH 30.000 20.000 3
OCQ var_10 CD1 CAE NAH CD2 -30.000 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
OCQ chir_01 CG CD2 CD1 CB positiv
OCQ chir_02 CA CB N C 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
OCQ plan-1 CD2 0.020
OCQ plan-1 OAD 0.020
OCQ plan-1 NAH 0.020
OCQ plan-1 CG 0.020
OCQ plan-1 HAH 0.020
OCQ plan-2 NAH 0.020
OCQ plan-2 CD2 0.020
OCQ plan-2 CAE 0.020
OCQ plan-2 HAH 0.020
OCQ plan-3 N 0.020
OCQ plan-3 CA 0.020
OCQ plan-3 HN1 0.020
OCQ plan-3 HN2 0.020
OCQ plan-4 C 0.020
OCQ plan-4 CA 0.020
OCQ plan-4 O 0.020
OCQ plan-4 CMK 0.020
# ------------------------------------------------------
|
