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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
OPY OPY '(3S)-4-oxo-4-piperidin-1-ylbutane-1,' non-polymer 32 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPY
#
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
OPY O O O 0.000 0.000 0.000 0.000
OPY C C C 0.000 -1.089 -0.426 -0.325
OPY NAM N N 0.000 -2.196 -0.003 0.315
OPY CAI C CH2 0.000 -2.101 0.974 1.409
OPY HAI H H 0.000 -1.075 1.336 1.494
OPY HAIA H H 0.000 -2.399 0.505 2.350
OPY CAF C CH2 0.000 -3.036 2.149 1.104
OPY HAFA H H 0.000 -2.682 2.675 0.215
OPY HAF H H 0.000 -3.048 2.836 1.952
OPY CAJ C CH2 0.000 -3.521 -0.509 -0.066
OPY HAJ H H 0.000 -3.939 -1.103 0.750
OPY HAJA H H 0.000 -3.436 -1.131 -0.960
OPY CAG C CH2 0.000 -4.440 0.681 -0.355
OPY HAG H H 0.000 -5.453 0.322 -0.547
OPY HAGA H H 0.000 -4.074 1.220 -1.231
OPY CAE C CH2 0.000 -4.450 1.618 0.854
OPY HAEA H H 0.000 -4.795 1.071 1.734
OPY HAE H H 0.000 -5.125 2.454 0.660
OPY CA C CH1 0.000 -1.202 -1.433 -1.441
OPY HA H H 0.000 -2.082 -1.200 -2.057
OPY N N NH2 0.000 0.007 -1.377 -2.275
OPY HNA H H 0.000 -0.061 -1.150 -3.260
OPY HN H H 0.000 0.917 -1.565 -1.870
OPY CB C CH2 0.000 -1.349 -2.836 -0.849
OPY HB H H 0.000 -2.196 -2.852 -0.159
OPY HBA H H 0.000 -0.437 -3.101 -0.310
OPY CAD C CH2 0.000 -1.588 -3.842 -1.976
OPY HAD H H 0.000 -0.741 -3.824 -2.665
OPY HADA H H 0.000 -2.500 -3.575 -2.515
OPY NAA N NH2 0.000 -1.730 -5.189 -1.407
OPY HNAB H H 0.000 -1.127 -5.942 -1.719
OPY HNAA H H 0.000 -2.431 -5.374 -0.700
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
OPY O n/a C START
OPY C O CA .
OPY NAM C CAJ .
OPY CAI NAM CAF .
OPY HAI CAI . .
OPY HAIA CAI . .
OPY CAF CAI HAF .
OPY HAFA CAF . .
OPY HAF CAF . .
OPY CAJ NAM CAG .
OPY HAJ CAJ . .
OPY HAJA CAJ . .
OPY CAG CAJ CAE .
OPY HAG CAG . .
OPY HAGA CAG . .
OPY CAE CAG HAE .
OPY HAEA CAE . .
OPY HAE CAE . .
OPY CA C CB .
OPY HA CA . .
OPY N CA HN .
OPY HNA N . .
OPY HN N . .
OPY CB CA CAD .
OPY HB CB . .
OPY HBA CB . .
OPY CAD CB NAA .
OPY HAD CAD . .
OPY HADA CAD . .
OPY NAA CAD HNAA .
OPY HNAB NAA . .
OPY HNAA NAA . END
OPY CAE CAF . 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
OPY C O double 1.220 0.020
OPY CA C single 1.500 0.020
OPY NAM C single 1.330 0.020
OPY N CA single 1.450 0.020
OPY HN N single 1.010 0.020
OPY HNA N single 1.010 0.020
OPY CB CA single 1.524 0.020
OPY HA CA single 1.099 0.020
OPY CAD CB single 1.524 0.020
OPY HB CB single 1.092 0.020
OPY HBA CB single 1.092 0.020
OPY NAA CAD single 1.450 0.020
OPY HNAA NAA single 1.010 0.020
OPY HNAB NAA single 1.010 0.020
OPY HAD CAD single 1.092 0.020
OPY HADA CAD single 1.092 0.020
OPY CAE CAF single 1.524 0.020
OPY CAE CAG single 1.524 0.020
OPY HAE CAE single 1.092 0.020
OPY HAEA CAE single 1.092 0.020
OPY CAF CAI single 1.524 0.020
OPY HAF CAF single 1.092 0.020
OPY HAFA CAF single 1.092 0.020
OPY CAG CAJ single 1.524 0.020
OPY HAG CAG single 1.092 0.020
OPY HAGA CAG single 1.092 0.020
OPY CAI NAM single 1.455 0.020
OPY HAI CAI single 1.092 0.020
OPY HAIA CAI single 1.092 0.020
OPY CAJ NAM single 1.455 0.020
OPY HAJ CAJ single 1.092 0.020
OPY HAJA CAJ 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
OPY O C NAM 123.000 3.000
OPY O C CA 120.500 3.000
OPY NAM C CA 116.500 3.000
OPY C NAM CAI 127.000 3.000
OPY C NAM CAJ 127.000 3.000
OPY CAI NAM CAJ 120.000 3.000
OPY NAM CAI HAI 109.470 3.000
OPY NAM CAI HAIA 109.470 3.000
OPY NAM CAI CAF 105.000 3.000
OPY HAI CAI HAIA 107.900 3.000
OPY HAI CAI CAF 109.470 3.000
OPY HAIA CAI CAF 109.470 3.000
OPY CAI CAF HAFA 109.470 3.000
OPY CAI CAF HAF 109.470 3.000
OPY CAI CAF CAE 111.000 3.000
OPY HAFA CAF HAF 107.900 3.000
OPY HAFA CAF CAE 109.470 3.000
OPY HAF CAF CAE 109.470 3.000
OPY NAM CAJ HAJ 109.470 3.000
OPY NAM CAJ HAJA 109.470 3.000
OPY NAM CAJ CAG 105.000 3.000
OPY HAJ CAJ HAJA 107.900 3.000
OPY HAJ CAJ CAG 109.470 3.000
OPY HAJA CAJ CAG 109.470 3.000
OPY CAJ CAG HAG 109.470 3.000
OPY CAJ CAG HAGA 109.470 3.000
OPY CAJ CAG CAE 111.000 3.000
OPY HAG CAG HAGA 107.900 3.000
OPY HAG CAG CAE 109.470 3.000
OPY HAGA CAG CAE 109.470 3.000
OPY CAG CAE HAEA 109.470 3.000
OPY CAG CAE HAE 109.470 3.000
OPY CAG CAE CAF 111.000 3.000
OPY HAEA CAE HAE 107.900 3.000
OPY HAEA CAE CAF 109.470 3.000
OPY HAE CAE CAF 109.470 3.000
OPY C CA HA 108.810 3.000
OPY C CA N 109.470 3.000
OPY C CA CB 109.470 3.000
OPY HA CA N 109.470 3.000
OPY HA CA CB 108.340 3.000
OPY N CA CB 109.470 3.000
OPY CA N HNA 120.000 3.000
OPY CA N HN 120.000 3.000
OPY HNA N HN 120.000 3.000
OPY CA CB HB 109.470 3.000
OPY CA CB HBA 109.470 3.000
OPY CA CB CAD 111.000 3.000
OPY HB CB HBA 107.900 3.000
OPY HB CB CAD 109.470 3.000
OPY HBA CB CAD 109.470 3.000
OPY CB CAD HAD 109.470 3.000
OPY CB CAD HADA 109.470 3.000
OPY CB CAD NAA 109.470 3.000
OPY HAD CAD HADA 107.900 3.000
OPY HAD CAD NAA 109.470 3.000
OPY HADA CAD NAA 109.470 3.000
OPY CAD NAA HNAB 120.000 3.000
OPY CAD NAA HNAA 120.000 3.000
OPY HNAB NAA HNAA 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
OPY CONST_1 O C NAM CAJ 180.000 0.000 0
OPY var_1 C NAM CAI CAF 120.000 20.000 1
OPY var_2 NAM CAI CAF CAE 60.000 20.000 3
OPY var_3 C NAM CAJ CAG -120.000 20.000 1
OPY var_4 NAM CAJ CAG CAE -60.000 20.000 3
OPY var_5 CAJ CAG CAE CAF 60.000 20.000 3
OPY var_6 CAG CAE CAF CAI -60.000 20.000 3
OPY var_7 O C CA CB 99.742 20.000 3
OPY var_8 C CA N HN 60.001 20.000 1
OPY var_9 C CA CB CAD 175.026 20.000 3
OPY var_10 CA CB CAD NAA -180.000 20.000 3
OPY var_11 CB CAD NAA HNAA 56.058 20.000 1
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
OPY chir_01 CA C N 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
OPY plan-1 C 0.020
OPY plan-1 O 0.020
OPY plan-1 CA 0.020
OPY plan-1 NAM 0.020
OPY plan-2 N 0.020
OPY plan-2 CA 0.020
OPY plan-2 HN 0.020
OPY plan-2 HNA 0.020
OPY plan-3 NAA 0.020
OPY plan-3 CAD 0.020
OPY plan-3 HNAA 0.020
OPY plan-3 HNAB 0.020
OPY plan-4 NAM 0.020
OPY plan-4 C 0.020
OPY plan-4 CAI 0.020
OPY plan-4 CAJ 0.020
# ------------------------------------------------------
|
