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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
PRQ PRQ '(3S)-3-amino-3-(2-nitrophenyl)propan' non-polymer 24 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRQ
#
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
PRQ OXT O OC -0.500 0.000 0.000 0.000
PRQ CAE C C 0.000 -0.004 -1.229 -0.231
PRQ OAB O OC -0.500 -1.116 -1.740 -0.491
PRQ CAJ C CH2 0.000 1.304 -2.007 -0.542
PRQ HAJ1 H H 0.000 1.920 -2.002 0.360
PRQ HAJ2 H H 0.000 1.827 -1.476 -1.341
PRQ CAM C CH1 0.000 1.042 -3.449 -0.974
PRQ HAM H H 0.000 0.287 -3.462 -1.772
PRQ NAA N NH2 0.000 0.555 -4.219 0.176
PRQ HAA2 H H 0.000 -0.280 -4.786 0.094
PRQ HAA1 H H 0.000 1.051 -4.188 1.059
PRQ CAK C CR6 0.000 2.349 -4.040 -1.497
PRQ CAL C CR6 0.000 2.717 -3.855 -2.830
PRQ NAN N N 1.000 1.944 -3.159 -3.660
PRQ OAC O O 0.000 1.005 -3.775 -4.418
PRQ OAD O O -1.000 2.086 -1.809 -3.745
PRQ CAI C CR16 0.000 3.912 -4.394 -3.296
PRQ HAI H H 0.000 4.199 -4.250 -4.330
PRQ CAG C CR16 0.000 4.740 -5.116 -2.444
PRQ HAG H H 0.000 5.668 -5.534 -2.815
PRQ CAF C CR16 0.000 4.375 -5.300 -1.116
PRQ HAF H H 0.000 5.018 -5.860 -0.449
PRQ CAH C CR16 0.000 3.181 -4.764 -0.646
PRQ HAH H H 0.000 2.897 -4.910 0.389
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
PRQ OXT n/a CAE START
PRQ CAE OXT CAJ .
PRQ OAB CAE . .
PRQ CAJ CAE CAM .
PRQ HAJ1 CAJ . .
PRQ HAJ2 CAJ . .
PRQ CAM CAJ CAK .
PRQ HAM CAM . .
PRQ NAA CAM HAA1 .
PRQ HAA2 NAA . .
PRQ HAA1 NAA . .
PRQ CAK CAM CAL .
PRQ CAL CAK CAI .
PRQ NAN CAL OAD .
PRQ OAC NAN . .
PRQ OAD NAN . .
PRQ CAI CAL CAG .
PRQ HAI CAI . .
PRQ CAG CAI CAF .
PRQ HAG CAG . .
PRQ CAF CAG CAH .
PRQ HAF CAF . .
PRQ CAH CAF HAH .
PRQ HAH CAH . END
PRQ CAK CAH . 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
PRQ OAB CAE deloc 1.250 0.020
PRQ CAJ CAE single 1.510 0.020
PRQ CAE OXT deloc 1.250 0.020
PRQ CAM CAJ single 1.524 0.020
PRQ NAA CAM single 1.450 0.020
PRQ CAK CAM single 1.480 0.020
PRQ CAK CAH single 1.390 0.020
PRQ CAL CAK double 1.487 0.020
PRQ CAH CAF double 1.390 0.020
PRQ CAF CAG single 1.390 0.020
PRQ CAG CAI double 1.390 0.020
PRQ CAI CAL single 1.390 0.020
PRQ NAN CAL single 1.400 0.020
PRQ OAD NAN single 1.400 0.020
PRQ OAC NAN double 1.220 0.020
PRQ HAJ1 CAJ single 1.092 0.020
PRQ HAJ2 CAJ single 1.092 0.020
PRQ HAM CAM single 1.099 0.020
PRQ HAA1 NAA single 1.010 0.020
PRQ HAA2 NAA single 1.010 0.020
PRQ HAH CAH single 1.083 0.020
PRQ HAF CAF single 1.083 0.020
PRQ HAG CAG single 1.083 0.020
PRQ HAI CAI single 1.083 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
PRQ OXT CAE OAB 123.000 3.000
PRQ OXT CAE CAJ 118.500 3.000
PRQ OAB CAE CAJ 118.500 3.000
PRQ CAE CAJ HAJ1 109.470 3.000
PRQ CAE CAJ HAJ2 109.470 3.000
PRQ CAE CAJ CAM 109.470 3.000
PRQ HAJ1 CAJ HAJ2 107.900 3.000
PRQ HAJ1 CAJ CAM 109.470 3.000
PRQ HAJ2 CAJ CAM 109.470 3.000
PRQ CAJ CAM HAM 108.340 3.000
PRQ CAJ CAM NAA 109.470 3.000
PRQ CAJ CAM CAK 109.470 3.000
PRQ HAM CAM NAA 109.470 3.000
PRQ HAM CAM CAK 109.470 3.000
PRQ NAA CAM CAK 109.470 3.000
PRQ CAM NAA HAA2 120.000 3.000
PRQ CAM NAA HAA1 120.000 3.000
PRQ HAA2 NAA HAA1 120.000 3.000
PRQ CAM CAK CAL 120.000 3.000
PRQ CAM CAK CAH 120.000 3.000
PRQ CAL CAK CAH 120.000 3.000
PRQ CAK CAL NAN 120.000 3.000
PRQ CAK CAL CAI 120.000 3.000
PRQ NAN CAL CAI 120.000 3.000
PRQ CAL NAN OAC 120.000 3.000
PRQ CAL NAN OAD 120.000 3.000
PRQ OAC NAN OAD 120.000 3.000
PRQ CAL CAI HAI 120.000 3.000
PRQ CAL CAI CAG 120.000 3.000
PRQ HAI CAI CAG 120.000 3.000
PRQ CAI CAG HAG 120.000 3.000
PRQ CAI CAG CAF 120.000 3.000
PRQ HAG CAG CAF 120.000 3.000
PRQ CAG CAF HAF 120.000 3.000
PRQ CAG CAF CAH 120.000 3.000
PRQ HAF CAF CAH 120.000 3.000
PRQ CAF CAH HAH 120.000 3.000
PRQ CAF CAH CAK 120.000 3.000
PRQ HAH CAH CAK 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
PRQ var_1 OXT CAE CAJ CAM -172.322 20.000 3
PRQ var_2 CAE CAJ CAM CAK 169.781 20.000 3
PRQ var_3 CAJ CAM NAA HAA1 -49.792 20.000 1
PRQ var_4 CAJ CAM CAK CAL -85.864 20.000 1
PRQ CONST_1 CAM CAK CAH CAF 180.000 0.000 0
PRQ CONST_2 CAM CAK CAL CAI 180.000 0.000 0
PRQ var_5 CAK CAL NAN OAD 87.264 20.000 1
PRQ CONST_3 CAK CAL CAI CAG 0.000 0.000 0
PRQ CONST_4 CAL CAI CAG CAF 0.000 0.000 0
PRQ CONST_5 CAI CAG CAF CAH 0.000 0.000 0
PRQ CONST_6 CAG CAF CAH CAK 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
PRQ chir_01 CAM CAJ NAA CAK 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
PRQ plan-1 CAE 0.020
PRQ plan-1 OAB 0.020
PRQ plan-1 CAJ 0.020
PRQ plan-1 OXT 0.020
PRQ plan-2 NAA 0.020
PRQ plan-2 CAM 0.020
PRQ plan-2 HAA1 0.020
PRQ plan-2 HAA2 0.020
PRQ plan-3 CAK 0.020
PRQ plan-3 CAM 0.020
PRQ plan-3 CAH 0.020
PRQ plan-3 CAL 0.020
PRQ plan-3 CAF 0.020
PRQ plan-3 CAG 0.020
PRQ plan-3 CAI 0.020
PRQ plan-3 HAH 0.020
PRQ plan-3 HAF 0.020
PRQ plan-3 HAG 0.020
PRQ plan-3 HAI 0.020
PRQ plan-3 NAN 0.020
PRQ plan-4 NAN 0.020
PRQ plan-4 CAL 0.020
PRQ plan-4 OAD 0.020
PRQ plan-4 OAC 0.020
# ------------------------------------------------------
|
