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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
3OG 3OG '(1S)-1-[(2R)-6-oxotetrahydro-2H-pyra' non-polymer 54 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3OG
#
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
3OG OAV O O -0.500 0.000 0.000 0.000
3OG CAT C C 0.000 -0.618 -1.018 -0.382
3OG CAS C CH2 0.000 0.121 -2.287 -0.746
3OG HAS H H 0.000 1.166 -2.212 -0.439
3OG HASA H H 0.000 0.071 -2.452 -1.825
3OG CAE C CH2 0.000 -0.544 -3.461 -0.018
3OG HAEA H H 0.000 -0.383 -3.364 1.058
3OG HAE H H 0.000 -0.114 -4.402 -0.366
3OG OAU O O2 -0.500 -1.866 -1.016 -0.474
3OG CAG C CH1 0.000 -2.646 -2.122 0.175
3OG HAG H H 0.000 -2.525 -2.055 1.266
3OG CAF C CH2 0.000 -2.047 -3.445 -0.313
3OG HAFA H H 0.000 -2.209 -3.543 -1.389
3OG HAF H H 0.000 -2.530 -4.277 0.204
3OG CAH C CH1 0.000 -4.137 -2.079 -0.166
3OG HAH H H 0.000 -4.247 -2.130 -1.258
3OG OAB O O2 -0.500 -4.820 -3.266 0.438
3OG CAC C C 0.000 -4.898 -4.338 -0.203
3OG CAD C CH3 0.000 -5.587 -5.531 0.407
3OG HADB H H 0.000 -5.150 -6.422 0.035
3OG HADA H H 0.000 -5.482 -5.501 1.461
3OG HAD H H 0.000 -6.617 -5.513 0.156
3OG OAA O O -0.500 -4.405 -4.419 -1.350
3OG CAI C CH2 0.000 -4.735 -0.759 0.324
3OG HAI H H 0.000 -4.167 0.074 -0.096
3OG HAIA H H 0.000 -4.685 -0.720 1.414
3OG CAJ C CH2 0.000 -6.193 -0.662 -0.126
3OG HAJ H H 0.000 -6.759 -1.496 0.294
3OG HAJA H H 0.000 -6.241 -0.703 -1.216
3OG CAK C CH2 0.000 -6.791 0.659 0.363
3OG HAK H H 0.000 -6.223 1.492 -0.057
3OG HAKA H H 0.000 -6.741 0.699 1.453
3OG CAL C CH2 0.000 -8.249 0.757 -0.087
3OG HAL H H 0.000 -8.816 -0.077 0.333
3OG HALA H H 0.000 -8.297 0.716 -1.177
3OG CAM C CH2 0.000 -8.847 2.078 0.403
3OG HAM H H 0.000 -8.279 2.911 -0.016
3OG HAMA H H 0.000 -8.798 2.117 1.493
3OG CAN C CH2 0.000 -10.306 2.175 -0.048
3OG HAN H H 0.000 -10.872 1.341 0.371
3OG HANA H H 0.000 -10.353 2.135 -1.138
3OG CAO C CH2 0.000 -10.903 3.496 0.442
3OG HAO H H 0.000 -10.334 4.329 0.023
3OG HAOA H H 0.000 -10.853 3.536 1.532
3OG CAP C CH2 0.000 -12.362 3.594 -0.008
3OG HAP H H 0.000 -12.929 2.760 0.410
3OG HAPA H H 0.000 -12.410 3.554 -1.099
3OG CAQ C CH2 0.000 -12.960 4.915 0.481
3OG HAQ H H 0.000 -12.392 5.748 0.063
3OG HAQA H H 0.000 -12.911 4.953 1.571
3OG CAR C CH3 0.000 -14.419 5.012 0.031
3OG HARB H H 0.000 -14.836 5.927 0.367
3OG HARA H H 0.000 -14.469 4.973 -1.028
3OG HAR H H 0.000 -14.973 4.204 0.437
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
3OG OAV n/a CAT START
3OG CAT OAV OAU .
3OG CAS CAT CAE .
3OG HAS CAS . .
3OG HASA CAS . .
3OG CAE CAS HAE .
3OG HAEA CAE . .
3OG HAE CAE . .
3OG OAU CAT CAG .
3OG CAG OAU CAH .
3OG HAG CAG . .
3OG CAF CAG HAF .
3OG HAFA CAF . .
3OG HAF CAF . .
3OG CAH CAG CAI .
3OG HAH CAH . .
3OG OAB CAH CAC .
3OG CAC OAB OAA .
3OG CAD CAC HAD .
3OG HADB CAD . .
3OG HADA CAD . .
3OG HAD CAD . .
3OG OAA CAC . .
3OG CAI CAH CAJ .
3OG HAI CAI . .
3OG HAIA CAI . .
3OG CAJ CAI CAK .
3OG HAJ CAJ . .
3OG HAJA CAJ . .
3OG CAK CAJ CAL .
3OG HAK CAK . .
3OG HAKA CAK . .
3OG CAL CAK CAM .
3OG HAL CAL . .
3OG HALA CAL . .
3OG CAM CAL CAN .
3OG HAM CAM . .
3OG HAMA CAM . .
3OG CAN CAM CAO .
3OG HAN CAN . .
3OG HANA CAN . .
3OG CAO CAN CAP .
3OG HAO CAO . .
3OG HAOA CAO . .
3OG CAP CAO CAQ .
3OG HAP CAP . .
3OG HAPA CAP . .
3OG CAQ CAP CAR .
3OG HAQ CAQ . .
3OG HAQA CAQ . .
3OG CAR CAQ HAR .
3OG HARB CAR . .
3OG HARA CAR . .
3OG HAR CAR . END
3OG 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
3OG OAA CAC deloc 1.220 0.020
3OG OAB CAH single 1.426 0.020
3OG CAC OAB deloc 1.454 0.020
3OG CAD CAC single 1.500 0.020
3OG HAD CAD single 1.059 0.020
3OG HADA CAD single 1.059 0.020
3OG HADB CAD single 1.059 0.020
3OG CAE CAF single 1.524 0.020
3OG CAE CAS single 1.524 0.020
3OG HAE CAE single 1.092 0.020
3OG HAEA CAE single 1.092 0.020
3OG CAF CAG single 1.524 0.020
3OG HAF CAF single 1.092 0.020
3OG HAFA CAF single 1.092 0.020
3OG CAG OAU single 1.426 0.020
3OG CAH CAG single 1.524 0.020
3OG HAG CAG single 1.099 0.020
3OG CAI CAH single 1.524 0.020
3OG HAH CAH single 1.099 0.020
3OG CAJ CAI single 1.524 0.020
3OG HAI CAI single 1.092 0.020
3OG HAIA CAI single 1.092 0.020
3OG CAK CAJ single 1.524 0.020
3OG HAJ CAJ single 1.092 0.020
3OG HAJA CAJ single 1.092 0.020
3OG CAL CAK single 1.524 0.020
3OG HAK CAK single 1.092 0.020
3OG HAKA CAK single 1.092 0.020
3OG CAM CAL single 1.524 0.020
3OG HAL CAL single 1.092 0.020
3OG HALA CAL single 1.092 0.020
3OG CAN CAM single 1.524 0.020
3OG HAM CAM single 1.092 0.020
3OG HAMA CAM single 1.092 0.020
3OG CAO CAN single 1.524 0.020
3OG HAN CAN single 1.092 0.020
3OG HANA CAN single 1.092 0.020
3OG CAP CAO single 1.524 0.020
3OG HAO CAO single 1.092 0.020
3OG HAOA CAO single 1.092 0.020
3OG CAQ CAP single 1.524 0.020
3OG HAP CAP single 1.092 0.020
3OG HAPA CAP single 1.092 0.020
3OG CAR CAQ single 1.513 0.020
3OG HAQ CAQ single 1.092 0.020
3OG HAQA CAQ single 1.092 0.020
3OG HAR CAR single 1.059 0.020
3OG HARA CAR single 1.059 0.020
3OG HARB CAR single 1.059 0.020
3OG CAS CAT single 1.510 0.020
3OG HAS CAS single 1.092 0.020
3OG HASA CAS single 1.092 0.020
3OG OAU CAT deloc 1.454 0.020
3OG CAT OAV deloc 1.220 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
3OG OAV CAT CAS 120.500 3.000
3OG OAV CAT OAU 119.000 3.000
3OG CAS CAT OAU 120.000 3.000
3OG CAT CAS HAS 109.470 3.000
3OG CAT CAS HASA 109.470 3.000
3OG CAT CAS CAE 109.470 3.000
3OG HAS CAS HASA 107.900 3.000
3OG HAS CAS CAE 109.470 3.000
3OG HASA CAS CAE 109.470 3.000
3OG CAS CAE HAEA 109.470 3.000
3OG CAS CAE HAE 109.470 3.000
3OG CAS CAE CAF 111.000 3.000
3OG HAEA CAE HAE 107.900 3.000
3OG HAEA CAE CAF 109.470 3.000
3OG HAE CAE CAF 109.470 3.000
3OG CAT OAU CAG 111.800 3.000
3OG OAU CAG HAG 109.470 3.000
3OG OAU CAG CAF 109.470 3.000
3OG OAU CAG CAH 109.470 3.000
3OG HAG CAG CAF 108.340 3.000
3OG HAG CAG CAH 108.340 3.000
3OG CAF CAG CAH 111.000 3.000
3OG CAG CAF HAFA 109.470 3.000
3OG CAG CAF HAF 109.470 3.000
3OG CAG CAF CAE 111.000 3.000
3OG HAFA CAF HAF 107.900 3.000
3OG HAFA CAF CAE 109.470 3.000
3OG HAF CAF CAE 109.470 3.000
3OG CAG CAH HAH 108.340 3.000
3OG CAG CAH OAB 109.470 3.000
3OG CAG CAH CAI 111.000 3.000
3OG HAH CAH OAB 109.470 3.000
3OG HAH CAH CAI 108.340 3.000
3OG OAB CAH CAI 109.470 3.000
3OG CAH OAB CAC 111.800 3.000
3OG OAB CAC CAD 120.000 3.000
3OG OAB CAC OAA 119.000 3.000
3OG CAD CAC OAA 123.000 3.000
3OG CAC CAD HADB 109.470 3.000
3OG CAC CAD HADA 109.470 3.000
3OG CAC CAD HAD 109.470 3.000
3OG HADB CAD HADA 109.470 3.000
3OG HADB CAD HAD 109.470 3.000
3OG HADA CAD HAD 109.470 3.000
3OG CAH CAI HAI 109.470 3.000
3OG CAH CAI HAIA 109.470 3.000
3OG CAH CAI CAJ 111.000 3.000
3OG HAI CAI HAIA 107.900 3.000
3OG HAI CAI CAJ 109.470 3.000
3OG HAIA CAI CAJ 109.470 3.000
3OG CAI CAJ HAJ 109.470 3.000
3OG CAI CAJ HAJA 109.470 3.000
3OG CAI CAJ CAK 111.000 3.000
3OG HAJ CAJ HAJA 107.900 3.000
3OG HAJ CAJ CAK 109.470 3.000
3OG HAJA CAJ CAK 109.470 3.000
3OG CAJ CAK HAK 109.470 3.000
3OG CAJ CAK HAKA 109.470 3.000
3OG CAJ CAK CAL 111.000 3.000
3OG HAK CAK HAKA 107.900 3.000
3OG HAK CAK CAL 109.470 3.000
3OG HAKA CAK CAL 109.470 3.000
3OG CAK CAL HAL 109.470 3.000
3OG CAK CAL HALA 109.470 3.000
3OG CAK CAL CAM 111.000 3.000
3OG HAL CAL HALA 107.900 3.000
3OG HAL CAL CAM 109.470 3.000
3OG HALA CAL CAM 109.470 3.000
3OG CAL CAM HAM 109.470 3.000
3OG CAL CAM HAMA 109.470 3.000
3OG CAL CAM CAN 111.000 3.000
3OG HAM CAM HAMA 107.900 3.000
3OG HAM CAM CAN 109.470 3.000
3OG HAMA CAM CAN 109.470 3.000
3OG CAM CAN HAN 109.470 3.000
3OG CAM CAN HANA 109.470 3.000
3OG CAM CAN CAO 111.000 3.000
3OG HAN CAN HANA 107.900 3.000
3OG HAN CAN CAO 109.470 3.000
3OG HANA CAN CAO 109.470 3.000
3OG CAN CAO HAO 109.470 3.000
3OG CAN CAO HAOA 109.470 3.000
3OG CAN CAO CAP 111.000 3.000
3OG HAO CAO HAOA 107.900 3.000
3OG HAO CAO CAP 109.470 3.000
3OG HAOA CAO CAP 109.470 3.000
3OG CAO CAP HAP 109.470 3.000
3OG CAO CAP HAPA 109.470 3.000
3OG CAO CAP CAQ 111.000 3.000
3OG HAP CAP HAPA 107.900 3.000
3OG HAP CAP CAQ 109.470 3.000
3OG HAPA CAP CAQ 109.470 3.000
3OG CAP CAQ HAQ 109.470 3.000
3OG CAP CAQ HAQA 109.470 3.000
3OG CAP CAQ CAR 111.000 3.000
3OG HAQ CAQ HAQA 107.900 3.000
3OG HAQ CAQ CAR 109.470 3.000
3OG HAQA CAQ CAR 109.470 3.000
3OG CAQ CAR HARB 109.470 3.000
3OG CAQ CAR HARA 109.470 3.000
3OG CAQ CAR HAR 109.470 3.000
3OG HARB CAR HARA 109.470 3.000
3OG HARB CAR HAR 109.470 3.000
3OG HARA CAR HAR 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
3OG var_1 OAV CAT CAS CAE 120.000 20.000 3
3OG var_2 CAT CAS CAE CAF 60.000 20.000 3
3OG var_3 CAS CAE CAF CAG -60.000 20.000 3
3OG var_4 OAV CAT OAU CAG -120.000 20.000 1
3OG var_5 CAT OAU CAG CAH 180.000 20.000 1
3OG var_6 OAU CAG CAF CAE 60.000 20.000 3
3OG var_7 OAU CAG CAH CAI -60.765 20.000 3
3OG var_8 CAG CAH OAB CAC -88.903 20.000 1
3OG var_9 CAH OAB CAC OAA -0.020 20.000 1
3OG var_10 OAB CAC CAD HAD 90.004 20.000 1
3OG var_11 CAG CAH CAI CAJ 175.031 20.000 3
3OG var_12 CAH CAI CAJ CAK -179.945 20.000 3
3OG var_13 CAI CAJ CAK CAL 180.000 20.000 3
3OG var_14 CAJ CAK CAL CAM 179.966 20.000 3
3OG var_15 CAK CAL CAM CAN 179.966 20.000 3
3OG var_16 CAL CAM CAN CAO 180.000 20.000 3
3OG var_17 CAM CAN CAO CAP -179.998 20.000 3
3OG var_18 CAN CAO CAP CAQ 179.979 20.000 3
3OG var_19 CAO CAP CAQ CAR 179.999 20.000 3
3OG var_20 CAP CAQ CAR HAR 60.067 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
3OG chir_01 CAG CAF CAH OAU positiv
3OG chir_02 CAH OAB CAG CAI 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
3OG plan-1 CAC 0.020
3OG plan-1 OAA 0.020
3OG plan-1 OAB 0.020
3OG plan-1 CAD 0.020
3OG plan-2 CAT 0.020
3OG plan-2 CAS 0.020
3OG plan-2 OAU 0.020
3OG plan-2 OAV 0.020
# ------------------------------------------------------
|
