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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
2E3 2E3 '"(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pent' non-polymer 54 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2E3
#
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
2E3 OAF O OC -0.500 0.000 0.000 0.000
2E3 CAR C C 0.000 -0.098 1.037 0.693
2E3 OAG O OC -0.500 0.930 1.595 1.134
2E3 CAI C C1 0.000 -1.377 1.580 0.980
2E3 HAI H H 0.000 -1.462 2.473 1.576
2E3 CAJ C C1 0.000 -2.488 0.976 0.504
2E3 HAJ H H 0.000 -2.403 0.084 -0.092
2E3 CAT C CR6 0.000 -3.814 1.538 0.800
2E3 CAM C CR16 0.000 -4.964 0.912 0.312
2E3 HAM H H 0.000 -4.882 0.014 -0.288
2E3 CAK C CR16 0.000 -3.926 2.699 1.575
2E3 HAK H H 0.000 -3.034 3.182 1.956
2E3 CAL C CR16 0.000 -5.166 3.227 1.855
2E3 HAL H H 0.000 -5.248 4.127 2.452
2E3 CAU C CR6 0.000 -6.314 2.609 1.373
2E3 OAH O OH1 0.000 -7.533 3.134 1.652
2E3 HOAH H H 0.000 -7.866 2.753 2.475
2E3 CAW C CR6 0.000 -6.214 1.446 0.601
2E3 CAV C CR6 0.000 -7.439 0.787 0.087
2E3 CAS C CR6 0.000 -8.253 1.441 -0.835
2E3 CAA C CH3 0.000 -7.893 2.822 -1.319
2E3 HAAB H H 0.000 -8.777 3.354 -1.560
2E3 HAAA H H 0.000 -7.368 3.338 -0.557
2E3 HAA H H 0.000 -7.281 2.746 -2.180
2E3 CAO C CR16 0.000 -7.788 -0.486 0.526
2E3 HAO H H 0.000 -7.163 -0.995 1.250
2E3 CAY C CR6 0.000 -8.930 -1.108 0.045
2E3 CAX C CR6 0.000 -9.732 -0.457 -0.868
2E3 CAN C CR16 0.000 -9.386 0.817 -1.307
2E3 HAN H H 0.000 -10.016 1.323 -2.029
2E3 CBA C CT 0.000 -9.239 -2.492 0.552
2E3 CAD C CH3 0.000 -8.337 -3.503 -0.159
2E3 HADB H H 0.000 -7.322 -3.261 0.022
2E3 HADA H H 0.000 -8.538 -4.476 0.208
2E3 HAD H H 0.000 -8.525 -3.474 -1.201
2E3 CAE C CH3 0.000 -8.971 -2.548 2.058
2E3 HAEB H H 0.000 -7.958 -2.302 2.247
2E3 HAEA H H 0.000 -9.601 -1.857 2.555
2E3 HAE H H 0.000 -9.169 -3.526 2.416
2E3 CAQ C CH2 0.000 -10.700 -2.848 0.287
2E3 HAQ H H 0.000 -11.353 -2.234 0.912
2E3 HAQA H H 0.000 -10.874 -3.903 0.509
2E3 CAP C CH2 0.000 -11.003 -2.578 -1.191
2E3 HAP H H 0.000 -11.985 -2.980 -1.450
2E3 HAPA H H 0.000 -10.242 -3.047 -1.819
2E3 CAZ C CT 0.000 -10.994 -1.068 -1.418
2E3 CAC C CH3 0.000 -11.080 -0.784 -2.919
2E3 HACB H H 0.000 -11.966 -1.212 -3.310
2E3 HACA H H 0.000 -11.093 0.263 -3.081
2E3 HAC H H 0.000 -10.240 -1.205 -3.408
2E3 CAB C CH3 0.000 -12.202 -0.446 -0.717
2E3 HABB H H 0.000 -13.093 -0.872 -1.101
2E3 HABA H H 0.000 -12.143 -0.633 0.324
2E3 HAB H H 0.000 -12.211 0.600 -0.887
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
2E3 OAF n/a CAR START
2E3 CAR OAF CAI .
2E3 OAG CAR . .
2E3 CAI CAR CAJ .
2E3 HAI CAI . .
2E3 CAJ CAI CAT .
2E3 HAJ CAJ . .
2E3 CAT CAJ CAK .
2E3 CAM CAT HAM .
2E3 HAM CAM . .
2E3 CAK CAT CAL .
2E3 HAK CAK . .
2E3 CAL CAK CAU .
2E3 HAL CAL . .
2E3 CAU CAL CAW .
2E3 OAH CAU HOAH .
2E3 HOAH OAH . .
2E3 CAW CAU CAV .
2E3 CAV CAW CAO .
2E3 CAS CAV CAA .
2E3 CAA CAS HAA .
2E3 HAAB CAA . .
2E3 HAAA CAA . .
2E3 HAA CAA . .
2E3 CAO CAV CAY .
2E3 HAO CAO . .
2E3 CAY CAO CBA .
2E3 CAX CAY CAN .
2E3 CAN CAX HAN .
2E3 HAN CAN . .
2E3 CBA CAY CAQ .
2E3 CAD CBA HAD .
2E3 HADB CAD . .
2E3 HADA CAD . .
2E3 HAD CAD . .
2E3 CAE CBA HAE .
2E3 HAEB CAE . .
2E3 HAEA CAE . .
2E3 HAE CAE . .
2E3 CAQ CBA CAP .
2E3 HAQ CAQ . .
2E3 HAQA CAQ . .
2E3 CAP CAQ CAZ .
2E3 HAP CAP . .
2E3 HAPA CAP . .
2E3 CAZ CAP CAB .
2E3 CAC CAZ HAC .
2E3 HACB CAC . .
2E3 HACA CAC . .
2E3 HAC CAC . .
2E3 CAB CAZ HAB .
2E3 HABB CAB . .
2E3 HABA CAB . .
2E3 HAB CAB . END
2E3 CAS CAN . ADD
2E3 CAX CAZ . ADD
2E3 CAW CAM . 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
2E3 CAA CAS single 1.506 0.020
2E3 HAA CAA single 1.059 0.020
2E3 HAAA CAA single 1.059 0.020
2E3 HAAB CAA single 1.059 0.020
2E3 CAS CAV double 1.487 0.020
2E3 CAS CAN single 1.390 0.020
2E3 CAN CAX double 1.390 0.020
2E3 HAN CAN single 1.083 0.020
2E3 CAX CAY single 1.487 0.020
2E3 CAX CAZ single 1.500 0.020
2E3 CAC CAZ single 1.524 0.020
2E3 CAB CAZ single 1.524 0.020
2E3 CAZ CAP single 1.524 0.020
2E3 HAB CAB single 1.059 0.020
2E3 HABA CAB single 1.059 0.020
2E3 HABB CAB single 1.059 0.020
2E3 HAC CAC single 1.059 0.020
2E3 HACA CAC single 1.059 0.020
2E3 HACB CAC single 1.059 0.020
2E3 CAP CAQ single 1.524 0.020
2E3 HAP CAP single 1.092 0.020
2E3 HAPA CAP single 1.092 0.020
2E3 CAQ CBA single 1.524 0.020
2E3 HAQ CAQ single 1.092 0.020
2E3 HAQA CAQ single 1.092 0.020
2E3 CBA CAY single 1.500 0.020
2E3 CAD CBA single 1.524 0.020
2E3 CAE CBA single 1.524 0.020
2E3 HAD CAD single 1.059 0.020
2E3 HADA CAD single 1.059 0.020
2E3 HADB CAD single 1.059 0.020
2E3 HAE CAE single 1.059 0.020
2E3 HAEA CAE single 1.059 0.020
2E3 HAEB CAE single 1.059 0.020
2E3 CAY CAO double 1.390 0.020
2E3 CAO CAV single 1.390 0.020
2E3 HAO CAO single 1.083 0.020
2E3 CAV CAW single 1.487 0.020
2E3 CAW CAU double 1.487 0.020
2E3 CAW CAM single 1.390 0.020
2E3 CAM CAT double 1.390 0.020
2E3 HAM CAM single 1.083 0.020
2E3 CAU CAL single 1.390 0.020
2E3 OAH CAU single 1.362 0.020
2E3 HOAH OAH single 0.967 0.020
2E3 CAL CAK double 1.390 0.020
2E3 HAL CAL single 1.083 0.020
2E3 CAK CAT single 1.390 0.020
2E3 HAK CAK single 1.083 0.020
2E3 CAT CAJ single 1.480 0.020
2E3 CAJ CAI double 1.330 0.020
2E3 HAJ CAJ single 1.077 0.020
2E3 CAI CAR single 1.475 0.020
2E3 HAI CAI single 1.077 0.020
2E3 CAR OAF deloc 1.250 0.020
2E3 OAG CAR deloc 1.250 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
2E3 OAF CAR OAG 123.000 3.000
2E3 OAF CAR CAI 120.000 3.000
2E3 OAG CAR CAI 120.000 3.000
2E3 CAR CAI HAI 120.000 3.000
2E3 CAR CAI CAJ 120.000 3.000
2E3 HAI CAI CAJ 120.000 3.000
2E3 CAI CAJ HAJ 120.000 3.000
2E3 CAI CAJ CAT 120.000 3.000
2E3 HAJ CAJ CAT 120.000 3.000
2E3 CAJ CAT CAM 120.000 3.000
2E3 CAJ CAT CAK 120.000 3.000
2E3 CAM CAT CAK 120.000 3.000
2E3 CAT CAM HAM 120.000 3.000
2E3 CAT CAM CAW 120.000 3.000
2E3 HAM CAM CAW 120.000 3.000
2E3 CAT CAK HAK 120.000 3.000
2E3 CAT CAK CAL 120.000 3.000
2E3 HAK CAK CAL 120.000 3.000
2E3 CAK CAL HAL 120.000 3.000
2E3 CAK CAL CAU 120.000 3.000
2E3 HAL CAL CAU 120.000 3.000
2E3 CAL CAU OAH 120.000 3.000
2E3 CAL CAU CAW 120.000 3.000
2E3 OAH CAU CAW 120.000 3.000
2E3 CAU OAH HOAH 109.470 3.000
2E3 CAU CAW CAV 120.000 3.000
2E3 CAU CAW CAM 120.000 3.000
2E3 CAV CAW CAM 120.000 3.000
2E3 CAW CAV CAS 120.000 3.000
2E3 CAW CAV CAO 120.000 3.000
2E3 CAS CAV CAO 120.000 3.000
2E3 CAV CAS CAA 120.000 3.000
2E3 CAV CAS CAN 120.000 3.000
2E3 CAA CAS CAN 120.000 3.000
2E3 CAS CAA HAAB 109.470 3.000
2E3 CAS CAA HAAA 109.470 3.000
2E3 CAS CAA HAA 109.470 3.000
2E3 HAAB CAA HAAA 109.470 3.000
2E3 HAAB CAA HAA 109.470 3.000
2E3 HAAA CAA HAA 109.470 3.000
2E3 CAV CAO HAO 120.000 3.000
2E3 CAV CAO CAY 120.000 3.000
2E3 HAO CAO CAY 120.000 3.000
2E3 CAO CAY CAX 120.000 3.000
2E3 CAO CAY CBA 120.000 3.000
2E3 CAX CAY CBA 120.000 3.000
2E3 CAY CAX CAN 120.000 3.000
2E3 CAY CAX CAZ 120.000 3.000
2E3 CAN CAX CAZ 120.000 3.000
2E3 CAX CAN HAN 120.000 3.000
2E3 CAX CAN CAS 120.000 3.000
2E3 HAN CAN CAS 120.000 3.000
2E3 CAY CBA CAD 109.500 3.000
2E3 CAY CBA CAE 109.500 3.000
2E3 CAY CBA CAQ 109.500 3.000
2E3 CAD CBA CAE 111.000 3.000
2E3 CAD CBA CAQ 111.000 3.000
2E3 CAE CBA CAQ 111.000 3.000
2E3 CBA CAD HADB 109.470 3.000
2E3 CBA CAD HADA 109.470 3.000
2E3 CBA CAD HAD 109.470 3.000
2E3 HADB CAD HADA 109.470 3.000
2E3 HADB CAD HAD 109.470 3.000
2E3 HADA CAD HAD 109.470 3.000
2E3 CBA CAE HAEB 109.470 3.000
2E3 CBA CAE HAEA 109.470 3.000
2E3 CBA CAE HAE 109.470 3.000
2E3 HAEB CAE HAEA 109.470 3.000
2E3 HAEB CAE HAE 109.470 3.000
2E3 HAEA CAE HAE 109.470 3.000
2E3 CBA CAQ HAQ 109.470 3.000
2E3 CBA CAQ HAQA 109.470 3.000
2E3 CBA CAQ CAP 111.000 3.000
2E3 HAQ CAQ HAQA 107.900 3.000
2E3 HAQ CAQ CAP 109.470 3.000
2E3 HAQA CAQ CAP 109.470 3.000
2E3 CAQ CAP HAP 109.470 3.000
2E3 CAQ CAP HAPA 109.470 3.000
2E3 CAQ CAP CAZ 111.000 3.000
2E3 HAP CAP HAPA 107.900 3.000
2E3 HAP CAP CAZ 109.470 3.000
2E3 HAPA CAP CAZ 109.470 3.000
2E3 CAP CAZ CAC 111.000 3.000
2E3 CAP CAZ CAB 111.000 3.000
2E3 CAP CAZ CAX 109.500 3.000
2E3 CAC CAZ CAB 111.000 3.000
2E3 CAC CAZ CAX 109.500 3.000
2E3 CAB CAZ CAX 109.500 3.000
2E3 CAZ CAC HACB 109.470 3.000
2E3 CAZ CAC HACA 109.470 3.000
2E3 CAZ CAC HAC 109.470 3.000
2E3 HACB CAC HACA 109.470 3.000
2E3 HACB CAC HAC 109.470 3.000
2E3 HACA CAC HAC 109.470 3.000
2E3 CAZ CAB HABB 109.470 3.000
2E3 CAZ CAB HABA 109.470 3.000
2E3 CAZ CAB HAB 109.470 3.000
2E3 HABB CAB HABA 109.470 3.000
2E3 HABB CAB HAB 109.470 3.000
2E3 HABA CAB HAB 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
2E3 var_1 OAF CAR CAI CAJ 0.054 20.000 1
2E3 CONST_1 CAR CAI CAJ CAT 179.998 0.000 0
2E3 var_2 CAI CAJ CAT CAK -0.015 20.000 1
2E3 CONST_2 CAJ CAT CAM CAW 180.000 0.000 0
2E3 CONST_3 CAJ CAT CAK CAL 180.000 0.000 0
2E3 CONST_4 CAT CAK CAL CAU 0.000 0.000 0
2E3 CONST_5 CAK CAL CAU CAW 0.000 0.000 0
2E3 var_3 CAL CAU OAH HOAH -89.971 20.000 1
2E3 CONST_6 CAL CAU CAW CAV 180.000 0.000 0
2E3 CONST_7 CAU CAW CAM CAT 0.000 0.000 0
2E3 CONST_8 CAU CAW CAV CAO 180.000 0.000 0
2E3 CONST_9 CAW CAV CAS CAA 0.000 0.000 0
2E3 CONST_10 CAV CAS CAN CAX 0.000 0.000 0
2E3 var_4 CAV CAS CAA HAA 89.910 20.000 1
2E3 CONST_11 CAW CAV CAO CAY 180.000 0.000 0
2E3 CONST_12 CAV CAO CAY CBA 180.000 0.000 0
2E3 CONST_13 CAO CAY CAX CAN 0.000 0.000 0
2E3 var_5 CAY CAX CAZ CAP -30.000 20.000 1
2E3 CONST_14 CAY CAX CAN CAS 0.000 0.000 0
2E3 var_6 CAO CAY CBA CAQ 150.000 20.000 1
2E3 var_7 CAY CBA CAD HAD -61.060 20.000 1
2E3 var_8 CAY CBA CAE HAE -178.893 20.000 1
2E3 var_9 CAY CBA CAQ CAP 60.000 20.000 1
2E3 var_10 CBA CAQ CAP CAZ -60.000 20.000 3
2E3 var_11 CAQ CAP CAZ CAB -60.000 20.000 1
2E3 var_12 CAP CAZ CAC HAC -61.132 20.000 1
2E3 var_13 CAP CAZ CAB HAB -178.905 20.000 1
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
2E3 chir_01 CAZ CAX CAB CAC negativ
2E3 chir_02 CBA CAQ CAD CAE 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
2E3 plan-1 CAS 0.020
2E3 plan-1 CAA 0.020
2E3 plan-1 CAN 0.020
2E3 plan-1 CAV 0.020
2E3 plan-1 CAX 0.020
2E3 plan-1 CAY 0.020
2E3 plan-1 CAO 0.020
2E3 plan-1 HAN 0.020
2E3 plan-1 CAZ 0.020
2E3 plan-1 CBA 0.020
2E3 plan-1 HAO 0.020
2E3 plan-1 CAW 0.020
2E3 plan-2 CAW 0.020
2E3 plan-2 CAV 0.020
2E3 plan-2 CAM 0.020
2E3 plan-2 CAU 0.020
2E3 plan-2 CAL 0.020
2E3 plan-2 CAK 0.020
2E3 plan-2 CAT 0.020
2E3 plan-2 HAM 0.020
2E3 plan-2 OAH 0.020
2E3 plan-2 HAL 0.020
2E3 plan-2 HAK 0.020
2E3 plan-2 CAJ 0.020
2E3 plan-2 HAJ 0.020
2E3 plan-3 CAJ 0.020
2E3 plan-3 CAT 0.020
2E3 plan-3 CAI 0.020
2E3 plan-3 HAJ 0.020
2E3 plan-3 CAR 0.020
2E3 plan-3 HAI 0.020
2E3 plan-4 CAR 0.020
2E3 plan-4 CAI 0.020
2E3 plan-4 OAG 0.020
2E3 plan-4 OAF 0.020
2E3 plan-4 HAI 0.020
# ------------------------------------------------------
|
