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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
243 243 '(9Z,11E,13S)-13-hydroxyoctadeca-9,11' non-polymer 52 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_243
#
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
243 OAT O OC -0.500 0.000 0.000 0.000
243 CAA C C 0.000 -0.344 -0.933 0.759
243 OAS O OC -0.500 0.503 -1.767 1.149
243 CAB C CH2 0.000 -1.779 -1.053 1.205
243 HAB H H 0.000 -1.828 -0.992 2.294
243 HABA H H 0.000 -2.182 -2.013 0.877
243 CAC C CH2 0.000 -2.600 0.083 0.591
243 HAC H H 0.000 -2.549 0.020 -0.498
243 HACA H H 0.000 -2.194 1.042 0.919
243 CAD C CH2 0.000 -4.056 -0.039 1.044
243 HAD H H 0.000 -4.104 0.023 2.133
243 HADA H H 0.000 -4.459 -0.999 0.716
243 CAE C CH2 0.000 -4.878 1.097 0.430
243 HAE H H 0.000 -4.827 1.034 -0.659
243 HAEA H H 0.000 -4.472 2.057 0.757
243 CAF C CH2 0.000 -6.334 0.975 0.882
243 HAF H H 0.000 -6.383 1.036 1.972
243 HAFA H H 0.000 -6.738 0.015 0.555
243 CAG C CH2 0.000 -7.155 2.112 0.269
243 HAG H H 0.000 -7.104 2.051 -0.820
243 HAGA H H 0.000 -6.750 3.071 0.598
243 CAH C CH2 0.000 -8.611 1.990 0.720
243 HAH H H 0.000 -8.660 2.050 1.810
243 HAHA H H 0.000 -9.014 1.029 0.392
243 CAI C C1 0.000 -9.420 3.109 0.116
243 HAI H H 0.000 -9.108 4.131 0.249
243 CAJ C C1 0.000 -10.518 2.834 -0.580
243 HAJ H H 0.000 -11.040 3.623 -1.095
243 CAK C C1 0.000 -11.020 1.453 -0.647
243 HAK H H 0.000 -10.550 0.680 -0.063
243 CAL C C1 0.000 -12.055 1.160 -1.428
243 HAL H H 0.000 -12.525 1.933 -2.012
243 CAM C CH1 0.000 -12.570 -0.255 -1.495
243 HAM H H 0.000 -12.415 -0.653 -2.508
243 OAU O OH1 0.000 -11.864 -1.065 -0.553
243 HOAU H H 0.000 -12.000 -0.715 0.338
243 CAN C CH2 0.000 -14.064 -0.271 -1.164
243 HAN H H 0.000 -14.591 0.417 -1.828
243 HANA H H 0.000 -14.210 0.042 -0.128
243 CAO C CH2 0.000 -14.613 -1.686 -1.353
243 HAO H H 0.000 -14.084 -2.373 -0.689
243 HAOA H H 0.000 -14.465 -1.998 -2.389
243 CAP C CH2 0.000 -16.107 -1.702 -1.022
243 HAP H H 0.000 -16.633 -1.013 -1.686
243 HAPA H H 0.000 -16.252 -1.390 0.014
243 CAQ C CH2 0.000 -16.656 -3.117 -1.212
243 HAQ H H 0.000 -16.128 -3.805 -0.549
243 HAQA H H 0.000 -16.510 -3.428 -2.249
243 CAR C CH3 0.000 -18.150 -3.132 -0.880
243 HARB H H 0.000 -18.296 -2.831 0.126
243 HARA H H 0.000 -18.666 -2.465 -1.523
243 HAR H H 0.000 -18.536 -4.112 -1.011
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
243 OAT n/a CAA START
243 CAA OAT CAB .
243 OAS CAA . .
243 CAB CAA CAC .
243 HAB CAB . .
243 HABA CAB . .
243 CAC CAB CAD .
243 HAC CAC . .
243 HACA CAC . .
243 CAD CAC CAE .
243 HAD CAD . .
243 HADA CAD . .
243 CAE CAD CAF .
243 HAE CAE . .
243 HAEA CAE . .
243 CAF CAE CAG .
243 HAF CAF . .
243 HAFA CAF . .
243 CAG CAF CAH .
243 HAG CAG . .
243 HAGA CAG . .
243 CAH CAG CAI .
243 HAH CAH . .
243 HAHA CAH . .
243 CAI CAH CAJ .
243 HAI CAI . .
243 CAJ CAI CAK .
243 HAJ CAJ . .
243 CAK CAJ CAL .
243 HAK CAK . .
243 CAL CAK CAM .
243 HAL CAL . .
243 CAM CAL CAN .
243 HAM CAM . .
243 OAU CAM HOAU .
243 HOAU OAU . .
243 CAN CAM CAO .
243 HAN CAN . .
243 HANA CAN . .
243 CAO CAN CAP .
243 HAO CAO . .
243 HAOA CAO . .
243 CAP CAO CAQ .
243 HAP CAP . .
243 HAPA CAP . .
243 CAQ CAP CAR .
243 HAQ CAQ . .
243 HAQA CAQ . .
243 CAR CAQ HAR .
243 HARB CAR . .
243 HARA CAR . .
243 HAR CAR . 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
243 OAS CAA deloc 1.250 0.020
243 CAB CAA single 1.510 0.020
243 CAA OAT deloc 1.250 0.020
243 CAC CAB single 1.524 0.020
243 HAB CAB single 1.092 0.020
243 HABA CAB single 1.092 0.020
243 CAD CAC single 1.524 0.020
243 HAC CAC single 1.092 0.020
243 HACA CAC single 1.092 0.020
243 CAE CAD single 1.524 0.020
243 HAD CAD single 1.092 0.020
243 HADA CAD single 1.092 0.020
243 CAF CAE single 1.524 0.020
243 HAE CAE single 1.092 0.020
243 HAEA CAE single 1.092 0.020
243 CAG CAF single 1.524 0.020
243 HAF CAF single 1.092 0.020
243 HAFA CAF single 1.092 0.020
243 CAH CAG single 1.524 0.020
243 HAG CAG single 1.092 0.020
243 HAGA CAG single 1.092 0.020
243 CAI CAH single 1.510 0.020
243 HAH CAH single 1.092 0.020
243 HAHA CAH single 1.092 0.020
243 CAJ CAI double 1.330 0.020
243 HAI CAI single 1.077 0.020
243 CAK CAJ single 1.460 0.020
243 HAJ CAJ single 1.077 0.020
243 CAL CAK double 1.330 0.020
243 HAK CAK single 1.077 0.020
243 CAM CAL single 1.510 0.020
243 HAL CAL single 1.077 0.020
243 CAN CAM single 1.524 0.020
243 OAU CAM single 1.432 0.020
243 HAM CAM single 1.099 0.020
243 HOAU OAU single 0.967 0.020
243 CAO CAN single 1.524 0.020
243 HAN CAN single 1.092 0.020
243 HANA CAN single 1.092 0.020
243 CAP CAO single 1.524 0.020
243 HAO CAO single 1.092 0.020
243 HAOA CAO single 1.092 0.020
243 CAQ CAP single 1.524 0.020
243 HAP CAP single 1.092 0.020
243 HAPA CAP single 1.092 0.020
243 CAR CAQ single 1.513 0.020
243 HAQ CAQ single 1.092 0.020
243 HAQA CAQ single 1.092 0.020
243 HAR CAR single 1.059 0.020
243 HARA CAR single 1.059 0.020
243 HARB CAR single 1.059 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
243 OAT CAA OAS 123.000 3.000
243 OAT CAA CAB 118.500 3.000
243 OAS CAA CAB 118.500 3.000
243 CAA CAB HAB 109.470 3.000
243 CAA CAB HABA 109.470 3.000
243 CAA CAB CAC 109.470 3.000
243 HAB CAB HABA 107.900 3.000
243 HAB CAB CAC 109.470 3.000
243 HABA CAB CAC 109.470 3.000
243 CAB CAC HAC 109.470 3.000
243 CAB CAC HACA 109.470 3.000
243 CAB CAC CAD 111.000 3.000
243 HAC CAC HACA 107.900 3.000
243 HAC CAC CAD 109.470 3.000
243 HACA CAC CAD 109.470 3.000
243 CAC CAD HAD 109.470 3.000
243 CAC CAD HADA 109.470 3.000
243 CAC CAD CAE 111.000 3.000
243 HAD CAD HADA 107.900 3.000
243 HAD CAD CAE 109.470 3.000
243 HADA CAD CAE 109.470 3.000
243 CAD CAE HAE 109.470 3.000
243 CAD CAE HAEA 109.470 3.000
243 CAD CAE CAF 111.000 3.000
243 HAE CAE HAEA 107.900 3.000
243 HAE CAE CAF 109.470 3.000
243 HAEA CAE CAF 109.470 3.000
243 CAE CAF HAF 109.470 3.000
243 CAE CAF HAFA 109.470 3.000
243 CAE CAF CAG 111.000 3.000
243 HAF CAF HAFA 107.900 3.000
243 HAF CAF CAG 109.470 3.000
243 HAFA CAF CAG 109.470 3.000
243 CAF CAG HAG 109.470 3.000
243 CAF CAG HAGA 109.470 3.000
243 CAF CAG CAH 111.000 3.000
243 HAG CAG HAGA 107.900 3.000
243 HAG CAG CAH 109.470 3.000
243 HAGA CAG CAH 109.470 3.000
243 CAG CAH HAH 109.470 3.000
243 CAG CAH HAHA 109.470 3.000
243 CAG CAH CAI 109.470 3.000
243 HAH CAH HAHA 107.900 3.000
243 HAH CAH CAI 109.470 3.000
243 HAHA CAH CAI 109.470 3.000
243 CAH CAI HAI 120.000 3.000
243 CAH CAI CAJ 120.000 3.000
243 HAI CAI CAJ 120.000 3.000
243 CAI CAJ HAJ 120.000 3.000
243 CAI CAJ CAK 120.000 3.000
243 HAJ CAJ CAK 120.000 3.000
243 CAJ CAK HAK 120.000 3.000
243 CAJ CAK CAL 120.000 3.000
243 HAK CAK CAL 120.000 3.000
243 CAK CAL HAL 120.000 3.000
243 CAK CAL CAM 120.000 3.000
243 HAL CAL CAM 120.000 3.000
243 CAL CAM HAM 108.810 3.000
243 CAL CAM OAU 109.470 3.000
243 CAL CAM CAN 109.470 3.000
243 HAM CAM OAU 109.470 3.000
243 HAM CAM CAN 108.340 3.000
243 OAU CAM CAN 109.470 3.000
243 CAM OAU HOAU 109.470 3.000
243 CAM CAN HAN 109.470 3.000
243 CAM CAN HANA 109.470 3.000
243 CAM CAN CAO 111.000 3.000
243 HAN CAN HANA 107.900 3.000
243 HAN CAN CAO 109.470 3.000
243 HANA CAN CAO 109.470 3.000
243 CAN CAO HAO 109.470 3.000
243 CAN CAO HAOA 109.470 3.000
243 CAN CAO CAP 111.000 3.000
243 HAO CAO HAOA 107.900 3.000
243 HAO CAO CAP 109.470 3.000
243 HAOA CAO CAP 109.470 3.000
243 CAO CAP HAP 109.470 3.000
243 CAO CAP HAPA 109.470 3.000
243 CAO CAP CAQ 111.000 3.000
243 HAP CAP HAPA 107.900 3.000
243 HAP CAP CAQ 109.470 3.000
243 HAPA CAP CAQ 109.470 3.000
243 CAP CAQ HAQ 109.470 3.000
243 CAP CAQ HAQA 109.470 3.000
243 CAP CAQ CAR 111.000 3.000
243 HAQ CAQ HAQA 107.900 3.000
243 HAQ CAQ CAR 109.470 3.000
243 HAQA CAQ CAR 109.470 3.000
243 CAQ CAR HARB 109.470 3.000
243 CAQ CAR HARA 109.470 3.000
243 CAQ CAR HAR 109.470 3.000
243 HARB CAR HARA 109.470 3.000
243 HARB CAR HAR 109.470 3.000
243 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
243 var_1 OAT CAA CAB CAC -0.034 20.000 3
243 var_2 CAA CAB CAC CAD -179.974 20.000 3
243 var_3 CAB CAC CAD CAE -179.986 20.000 3
243 var_4 CAC CAD CAE CAF 180.000 20.000 3
243 var_5 CAD CAE CAF CAG 179.964 20.000 3
243 var_6 CAE CAF CAG CAH 179.948 20.000 3
243 var_7 CAF CAG CAH CAI 179.993 20.000 3
243 var_8 CAG CAH CAI CAJ 126.174 20.000 1
243 CONST_1 CAH CAI CAJ CAK 6.227 0.000 0
243 var_9 CAI CAJ CAK CAL -174.663 20.000 1
243 CONST_2 CAJ CAK CAL CAM -179.965 0.000 0
243 var_10 CAK CAL CAM CAN 125.010 20.000 1
243 var_11 CAL CAM OAU HOAU 60.014 20.000 1
243 var_12 CAL CAM CAN CAO 175.024 20.000 3
243 var_13 CAM CAN CAO CAP 180.000 20.000 3
243 var_14 CAN CAO CAP CAQ 179.951 20.000 3
243 var_15 CAO CAP CAQ CAR 179.973 20.000 3
243 var_16 CAP CAQ CAR HAR -179.985 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
243 chir_01 CAM CAL OAU 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
243 plan-1 CAA 0.020
243 plan-1 OAS 0.020
243 plan-1 OAT 0.020
243 plan-1 CAB 0.020
243 plan-2 CAI 0.020
243 plan-2 CAH 0.020
243 plan-2 CAJ 0.020
243 plan-2 HAI 0.020
243 plan-2 CAK 0.020
243 plan-2 HAJ 0.020
243 plan-2 HAK 0.020
243 plan-3 CAK 0.020
243 plan-3 CAJ 0.020
243 plan-3 CAL 0.020
243 plan-3 HAK 0.020
243 plan-3 CAM 0.020
243 plan-3 HAL 0.020
243 plan-3 HAJ 0.020
# ------------------------------------------------------
|
