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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
3DS 3DS '(4S,5R)-4,5-dihydroxy-3-oxocyclohex-' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3DS
#
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
3DS OAC O OC -0.500 0.000 0.000 0.000
3DS CAH C C 0.000 -1.053 0.668 0.093
3DS OAA O OC -0.500 -0.996 1.894 0.337
3DS CAJ C C 0.000 -2.363 0.010 -0.082
3DS CAF C C1 0.000 -3.471 0.755 0.024
3DS HAF H H 0.000 -3.390 1.809 0.232
3DS CAG C CH2 0.000 -2.391 -1.461 -0.373
3DS HAG H H 0.000 -1.602 -1.944 0.208
3DS HAGA H H 0.000 -2.200 -1.608 -1.438
3DS CAK C CH1 0.000 -3.740 -2.073 -0.008
3DS HAK H H 0.000 -3.776 -3.117 -0.349
3DS OAD O OH1 0.000 -3.919 -2.025 1.409
3DS HOAD H H 0.000 -4.774 -2.412 1.639
3DS CAL C CH1 0.000 -4.859 -1.272 -0.688
3DS HAL H H 0.000 -5.835 -1.722 -0.457
3DS OAE O OH1 0.000 -4.655 -1.254 -2.102
3DS HOAE H H 0.000 -5.344 -0.720 -2.520
3DS CAI C C 0.000 -4.801 0.140 -0.141
3DS OAB O O 0.000 -5.811 0.743 0.150
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
3DS OAC n/a CAH START
3DS CAH OAC CAJ .
3DS OAA CAH . .
3DS CAJ CAH CAG .
3DS CAF CAJ HAF .
3DS HAF CAF . .
3DS CAG CAJ CAK .
3DS HAG CAG . .
3DS HAGA CAG . .
3DS CAK CAG CAL .
3DS HAK CAK . .
3DS OAD CAK HOAD .
3DS HOAD OAD . .
3DS CAL CAK CAI .
3DS HAL CAL . .
3DS OAE CAL HOAE .
3DS HOAE OAE . .
3DS CAI CAL OAB .
3DS OAB CAI . END
3DS CAF CAI . 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
3DS OAA CAH deloc 1.250 0.020
3DS OAB CAI double 1.220 0.020
3DS CAH OAC deloc 1.250 0.020
3DS OAD CAK single 1.432 0.020
3DS HOAD OAD single 0.967 0.020
3DS OAE CAL single 1.432 0.020
3DS HOAE OAE single 0.967 0.020
3DS CAF CAI single 1.475 0.020
3DS CAF CAJ double 1.340 0.020
3DS HAF CAF single 1.077 0.020
3DS CAG CAJ single 1.510 0.020
3DS CAK CAG single 1.524 0.020
3DS HAG CAG single 1.092 0.020
3DS HAGA CAG single 1.092 0.020
3DS CAJ CAH single 1.460 0.020
3DS CAI CAL single 1.500 0.020
3DS CAL CAK single 1.524 0.020
3DS HAK CAK single 1.099 0.020
3DS HAL CAL single 1.099 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
3DS OAC CAH OAA 123.000 3.000
3DS OAC CAH CAJ 120.000 3.000
3DS OAA CAH CAJ 120.000 3.000
3DS CAH CAJ CAF 120.000 3.000
3DS CAH CAJ CAG 120.000 3.000
3DS CAF CAJ CAG 120.000 3.000
3DS CAJ CAF HAF 120.000 3.000
3DS CAJ CAF CAI 120.000 3.000
3DS HAF CAF CAI 120.000 3.000
3DS CAJ CAG HAG 109.470 3.000
3DS CAJ CAG HAGA 109.470 3.000
3DS CAJ CAG CAK 109.470 3.000
3DS HAG CAG HAGA 107.900 3.000
3DS HAG CAG CAK 109.470 3.000
3DS HAGA CAG CAK 109.470 3.000
3DS CAG CAK HAK 108.340 3.000
3DS CAG CAK OAD 109.470 3.000
3DS CAG CAK CAL 111.000 3.000
3DS HAK CAK OAD 109.470 3.000
3DS HAK CAK CAL 108.340 3.000
3DS OAD CAK CAL 109.470 3.000
3DS CAK OAD HOAD 109.470 3.000
3DS CAK CAL HAL 108.340 3.000
3DS CAK CAL OAE 109.470 3.000
3DS CAK CAL CAI 109.470 3.000
3DS HAL CAL OAE 109.470 3.000
3DS HAL CAL CAI 108.810 3.000
3DS OAE CAL CAI 109.470 3.000
3DS CAL OAE HOAE 109.470 3.000
3DS CAL CAI OAB 120.500 3.000
3DS CAL CAI CAF 120.000 3.000
3DS OAB CAI CAF 120.500 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
3DS var_1 OAC CAH CAJ CAG -0.081 20.000 1
3DS var_2 CAH CAJ CAF CAI 180.000 20.000 1
3DS var_3 CAJ CAF CAI CAL 0.000 20.000 1
3DS var_4 CAH CAJ CAG CAK 150.000 20.000 3
3DS var_5 CAJ CAG CAK CAL 60.000 20.000 3
3DS var_6 CAG CAK OAD HOAD 179.968 20.000 1
3DS var_7 CAG CAK CAL CAI -60.000 20.000 3
3DS var_8 CAK CAL OAE HOAE -177.873 20.000 1
3DS var_9 CAK CAL CAI OAB -150.000 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
3DS chir_01 CAK OAD CAG CAL positiv
3DS chir_02 CAL OAE CAI 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
3DS plan-1 CAF 0.020
3DS plan-1 CAI 0.020
3DS plan-1 CAJ 0.020
3DS plan-1 HAF 0.020
3DS plan-2 CAH 0.020
3DS plan-2 OAA 0.020
3DS plan-2 OAC 0.020
3DS plan-2 CAJ 0.020
3DS plan-3 CAI 0.020
3DS plan-3 OAB 0.020
3DS plan-3 CAF 0.020
3DS plan-3 CAL 0.020
3DS plan-3 HAF 0.020
3DS plan-4 CAJ 0.020
3DS plan-4 CAF 0.020
3DS plan-4 CAG 0.020
3DS plan-4 CAH 0.020
3DS plan-4 HAF 0.020
# ------------------------------------------------------
|
