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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
PSK PSK '[(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEX' non-polymer 27 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSK
#
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
PSK OAH O O 0.000 0.000 0.000 0.000
PSK P1 P P 0.000 -0.906 -1.060 -0.496
PSK HP1 H H 0.000 -1.109 -0.895 -1.855
PSK OAF O OH1 0.000 -0.244 -2.502 -0.223
PSK HOAF H H 0.000 0.611 -2.724 -0.616
PSK CAL C CH2 0.000 -2.504 -0.951 0.375
PSK HAL1 H H 0.000 -2.343 -1.082 1.447
PSK HAL2 H H 0.000 -3.171 -1.734 0.009
PSK CAN C C 0.000 -3.123 0.400 0.119
PSK OAE O O 0.000 -2.551 1.205 -0.576
PSK CAP C CH1 0.000 -4.457 0.744 0.730
PSK HAP H H 0.000 -4.536 0.280 1.723
PSK CAB C CH3 0.000 -5.580 0.222 -0.168
PSK HAB3 H H 0.000 -5.505 0.669 -1.125
PSK HAB2 H H 0.000 -5.498 -0.830 -0.263
PSK HAB1 H H 0.000 -6.518 0.464 0.261
PSK CAQ C CH1 0.000 -4.578 2.264 0.867
PSK HAQ H H 0.000 -3.722 2.649 1.437
PSK OAG O OH1 0.000 -4.592 2.859 -0.432
PSK HOAG H H 0.000 -5.345 2.520 -0.933
PSK CAJ C CH2 0.000 -5.875 2.608 1.600
PSK HAJ1 H H 0.000 -5.904 2.080 2.555
PSK HAJ2 H H 0.000 -6.729 2.303 0.991
PSK CAA C CH3 0.000 -5.937 4.117 1.847
PSK HAA3 H H 0.000 -5.911 4.632 0.921
PSK HAA2 H H 0.000 -6.835 4.358 2.357
PSK HAA1 H H 0.000 -5.109 4.416 2.438
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
PSK OAH n/a P1 START
PSK P1 OAH CAL .
PSK HP1 P1 . .
PSK OAF P1 HOAF .
PSK HOAF OAF . .
PSK CAL P1 CAN .
PSK HAL1 CAL . .
PSK HAL2 CAL . .
PSK CAN CAL CAP .
PSK OAE CAN . .
PSK CAP CAN CAQ .
PSK HAP CAP . .
PSK CAB CAP HAB1 .
PSK HAB3 CAB . .
PSK HAB2 CAB . .
PSK HAB1 CAB . .
PSK CAQ CAP CAJ .
PSK HAQ CAQ . .
PSK OAG CAQ HOAG .
PSK HOAG OAG . .
PSK CAJ CAQ CAA .
PSK HAJ1 CAJ . .
PSK HAJ2 CAJ . .
PSK CAA CAJ HAA1 .
PSK HAA3 CAA . .
PSK HAA2 CAA . .
PSK HAA1 CAA . END
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
PSK CAA CAJ single 1.513 0.020
PSK HAA1 CAA single 1.059 0.020
PSK HAA2 CAA single 1.059 0.020
PSK HAA3 CAA single 1.059 0.020
PSK CAJ CAQ single 1.524 0.020
PSK HAJ1 CAJ single 1.092 0.020
PSK HAJ2 CAJ single 1.092 0.020
PSK OAG CAQ single 1.432 0.020
PSK CAQ CAP single 1.524 0.020
PSK HAQ CAQ single 1.099 0.020
PSK HOAG OAG single 0.967 0.020
PSK CAB CAP single 1.524 0.020
PSK CAP CAN single 1.500 0.020
PSK HAP CAP single 1.099 0.020
PSK HAB1 CAB single 1.059 0.020
PSK HAB2 CAB single 1.059 0.020
PSK HAB3 CAB single 1.059 0.020
PSK OAE CAN double 1.220 0.020
PSK CAN CAL single 1.510 0.020
PSK CAL P1 single 1.812 0.020
PSK HAL1 CAL single 1.092 0.020
PSK HAL2 CAL single 1.092 0.020
PSK P1 OAH double 1.480 0.020
PSK OAF P1 single 1.610 0.020
PSK HP1 P1 single 1.383 0.020
PSK HOAF OAF 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
PSK OAH P1 HP1 109.500 3.000
PSK OAH P1 OAF 109.500 3.000
PSK OAH P1 CAL 109.500 3.000
PSK HP1 P1 OAF 109.500 3.000
PSK HP1 P1 CAL 109.500 3.000
PSK OAF P1 CAL 109.500 3.000
PSK P1 OAF HOAF 120.000 3.000
PSK P1 CAL HAL1 109.500 3.000
PSK P1 CAL HAL2 109.500 3.000
PSK P1 CAL CAN 109.500 3.000
PSK HAL1 CAL HAL2 107.900 3.000
PSK HAL1 CAL CAN 109.470 3.000
PSK HAL2 CAL CAN 109.470 3.000
PSK CAL CAN OAE 120.500 3.000
PSK CAL CAN CAP 120.000 3.000
PSK OAE CAN CAP 120.500 3.000
PSK CAN CAP HAP 108.810 3.000
PSK CAN CAP CAB 109.470 3.000
PSK CAN CAP CAQ 109.470 3.000
PSK HAP CAP CAB 108.340 3.000
PSK HAP CAP CAQ 108.340 3.000
PSK CAB CAP CAQ 111.000 3.000
PSK CAP CAB HAB3 109.470 3.000
PSK CAP CAB HAB2 109.470 3.000
PSK CAP CAB HAB1 109.470 3.000
PSK HAB3 CAB HAB2 109.470 3.000
PSK HAB3 CAB HAB1 109.470 3.000
PSK HAB2 CAB HAB1 109.470 3.000
PSK CAP CAQ HAQ 108.340 3.000
PSK CAP CAQ OAG 109.470 3.000
PSK CAP CAQ CAJ 111.000 3.000
PSK HAQ CAQ OAG 109.470 3.000
PSK HAQ CAQ CAJ 108.340 3.000
PSK OAG CAQ CAJ 109.470 3.000
PSK CAQ OAG HOAG 109.470 3.000
PSK CAQ CAJ HAJ1 109.470 3.000
PSK CAQ CAJ HAJ2 109.470 3.000
PSK CAQ CAJ CAA 111.000 3.000
PSK HAJ1 CAJ HAJ2 107.900 3.000
PSK HAJ1 CAJ CAA 109.470 3.000
PSK HAJ2 CAJ CAA 109.470 3.000
PSK CAJ CAA HAA3 109.470 3.000
PSK CAJ CAA HAA2 109.470 3.000
PSK CAJ CAA HAA1 109.470 3.000
PSK HAA3 CAA HAA2 109.470 3.000
PSK HAA3 CAA HAA1 109.470 3.000
PSK HAA2 CAA HAA1 109.470 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
PSK var_1 OAH P1 OAF HOAF -60.024 20.000 1
PSK var_2 OAH P1 CAL CAN 60.027 20.000 1
PSK var_3 P1 CAL CAN CAP 179.979 20.000 3
PSK var_4 CAL CAN CAP CAQ 155.008 20.000 3
PSK var_5 CAN CAP CAB HAB1 -179.977 20.000 3
PSK var_6 CAN CAP CAQ CAJ -174.980 20.000 3
PSK var_7 CAP CAQ OAG HOAG 60.016 20.000 1
PSK var_8 CAP CAQ CAJ CAA 174.989 20.000 3
PSK var_9 CAQ CAJ CAA HAA1 -59.942 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
PSK chir_01 CAQ CAJ OAG CAP positiv
PSK chir_02 CAP CAQ CAB CAN 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
PSK plan-1 CAN 0.020
PSK plan-1 CAP 0.000
PSK plan-1 OAE 0.000
PSK plan-1 CAL 0.000
# ------------------------------------------------------
|
