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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
2B5 2B5 '2-(2-((benzofuran-2-carboxamido)meth' non-polymer 45 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2B5
#
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
2B5 OXT O OC -0.500 0.000 0.000 0.000
2B5 C C C 0.000 -1.219 0.042 -0.276
2B5 O O OC -0.500 -1.974 -0.892 0.076
2B5 CA C CH2 0.000 -1.782 1.221 -1.028
2B5 HA H H 0.000 -1.291 1.300 -2.000
2B5 HAA H H 0.000 -1.604 2.135 -0.456
2B5 N N NR5 0.000 -3.223 1.036 -1.220
2B5 CBA C CR56 0.000 -3.804 0.412 -2.304
2B5 CAJ C CR16 0.000 -3.290 -0.188 -3.448
2B5 HAJ H H 0.000 -2.219 -0.222 -3.609
2B5 CAY C CR56 0.000 -5.196 0.449 -2.106
2B5 CAK C CR16 0.000 -6.051 -0.116 -3.054
2B5 HAK H H 0.000 -7.123 -0.090 -2.904
2B5 CAU C CR6 0.000 -5.521 -0.706 -4.184
2B5 CAG C CR16 0.000 -4.143 -0.741 -4.378
2B5 HAG H H 0.000 -3.738 -1.207 -5.267
2B5 OAQ O O2 0.000 -6.350 -1.257 -5.112
2B5 CAA C CH3 0.000 -5.736 -1.853 -6.256
2B5 HAAC H H 0.000 -6.485 -2.241 -6.897
2B5 HAAB H H 0.000 -5.172 -1.122 -6.776
2B5 HAAA H H 0.000 -5.096 -2.637 -5.946
2B5 CAL C CR15 0.000 -5.405 1.132 -0.827
2B5 HAL H H 0.000 -6.358 1.333 -0.353
2B5 CAV C CR5 0.000 -4.193 1.461 -0.353
2B5 CAN C CH2 0.000 -3.937 2.189 0.942
2B5 HAN H H 0.000 -4.814 2.784 1.203
2B5 HANA H H 0.000 -3.074 2.847 0.824
2B5 NAP N NH1 0.000 -3.669 1.216 2.004
2B5 HNAP H H 0.000 -3.677 0.228 1.798
2B5 CAT C C 0.000 -3.413 1.641 3.257
2B5 OAC O O 0.000 -3.402 2.833 3.505
2B5 CAW C CR5 0.000 -3.144 0.665 4.323
2B5 OAR O O2 0.000 -3.127 -0.674 4.164
2B5 CAZ C CR56 0.000 -2.853 -1.292 5.328
2B5 CAI C CR16 0.000 -2.731 -2.629 5.692
2B5 HAI H H 0.000 -2.869 -3.407 4.952
2B5 CAF C CR16 0.000 -2.434 -2.960 6.996
2B5 HAF H H 0.000 -2.339 -4.003 7.275
2B5 CAX C CR56 0.000 -2.676 -0.296 6.307
2B5 CAM C CR15 0.000 -2.874 0.977 5.617
2B5 HAM H H 0.000 -2.816 1.968 6.050
2B5 CAH C CR16 0.000 -2.376 -0.655 7.624
2B5 HAH H H 0.000 -2.240 0.110 8.378
2B5 CAE C CR16 0.000 -2.256 -1.975 7.957
2B5 HAE H H 0.000 -2.020 -2.253 8.976
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
2B5 OXT n/a C START
2B5 C OXT CA .
2B5 O C . .
2B5 CA C N .
2B5 HA CA . .
2B5 HAA CA . .
2B5 N CA CBA .
2B5 CBA N CAY .
2B5 CAJ CBA HAJ .
2B5 HAJ CAJ . .
2B5 CAY CBA CAL .
2B5 CAK CAY CAU .
2B5 HAK CAK . .
2B5 CAU CAK OAQ .
2B5 CAG CAU HAG .
2B5 HAG CAG . .
2B5 OAQ CAU CAA .
2B5 CAA OAQ HAAA .
2B5 HAAC CAA . .
2B5 HAAB CAA . .
2B5 HAAA CAA . .
2B5 CAL CAY CAV .
2B5 HAL CAL . .
2B5 CAV CAL CAN .
2B5 CAN CAV NAP .
2B5 HAN CAN . .
2B5 HANA CAN . .
2B5 NAP CAN CAT .
2B5 HNAP NAP . .
2B5 CAT NAP CAW .
2B5 OAC CAT . .
2B5 CAW CAT OAR .
2B5 OAR CAW CAZ .
2B5 CAZ OAR CAX .
2B5 CAI CAZ CAF .
2B5 HAI CAI . .
2B5 CAF CAI HAF .
2B5 HAF CAF . .
2B5 CAX CAZ CAH .
2B5 CAM CAX HAM .
2B5 HAM CAM . .
2B5 CAH CAX CAE .
2B5 HAH CAH . .
2B5 CAE CAH HAE .
2B5 HAE CAE . END
2B5 N CAV . ADD
2B5 CAE CAF . ADD
2B5 CAG CAJ . ADD
2B5 CAM CAW . 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
2B5 CA C single 1.510 0.020
2B5 O C deloc 1.250 0.020
2B5 C OXT deloc 1.250 0.020
2B5 CBA N single 1.337 0.020
2B5 N CA single 1.462 0.020
2B5 N CAV single 1.337 0.020
2B5 HA CA single 1.092 0.020
2B5 HAA CA single 1.092 0.020
2B5 CAA OAQ single 1.426 0.020
2B5 HAAA CAA single 1.059 0.020
2B5 HAAB CAA single 1.059 0.020
2B5 HAAC CAA single 1.059 0.020
2B5 OAC CAT double 1.220 0.020
2B5 CAE CAH double 1.390 0.020
2B5 CAE CAF single 1.390 0.020
2B5 HAE CAE single 1.083 0.020
2B5 CAF CAI double 1.390 0.020
2B5 HAF CAF single 1.083 0.020
2B5 CAG CAU double 1.390 0.020
2B5 CAG CAJ single 1.390 0.020
2B5 HAG CAG single 1.083 0.020
2B5 CAH CAX single 1.390 0.020
2B5 HAH CAH single 1.083 0.020
2B5 CAI CAZ single 1.390 0.020
2B5 HAI CAI single 1.083 0.020
2B5 CAJ CBA double 1.390 0.020
2B5 HAJ CAJ single 1.083 0.020
2B5 CAU CAK single 1.390 0.020
2B5 CAK CAY double 1.390 0.020
2B5 HAK CAK single 1.083 0.020
2B5 CAL CAY single 1.440 0.020
2B5 CAV CAL double 1.387 0.020
2B5 HAL CAL single 1.083 0.020
2B5 CAM CAW double 1.387 0.020
2B5 CAM CAX single 1.440 0.020
2B5 HAM CAM single 1.083 0.020
2B5 CAN CAV single 1.510 0.020
2B5 NAP CAN single 1.450 0.020
2B5 HAN CAN single 1.092 0.020
2B5 HANA CAN single 1.092 0.020
2B5 CAT NAP single 1.330 0.020
2B5 HNAP NAP single 1.010 0.020
2B5 OAQ CAU single 1.370 0.020
2B5 OAR CAW single 1.370 0.020
2B5 CAZ OAR single 1.329 0.020
2B5 CAW CAT single 1.490 0.020
2B5 CAX CAZ double 1.490 0.020
2B5 CAY CBA single 1.490 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
2B5 OXT C O 123.000 3.000
2B5 OXT C CA 118.500 3.000
2B5 O C CA 118.500 3.000
2B5 C CA HA 109.470 3.000
2B5 C CA HAA 109.470 3.000
2B5 C CA N 109.500 3.000
2B5 HA CA HAA 107.900 3.000
2B5 HA CA N 109.500 3.000
2B5 HAA CA N 109.500 3.000
2B5 CA N CBA 126.000 3.000
2B5 CA N CAV 126.000 3.000
2B5 CBA N CAV 108.000 3.000
2B5 N CBA CAJ 132.000 3.000
2B5 N CBA CAY 108.000 3.000
2B5 CAJ CBA CAY 120.000 3.000
2B5 CBA CAJ HAJ 120.000 3.000
2B5 CBA CAJ CAG 120.000 3.000
2B5 HAJ CAJ CAG 120.000 3.000
2B5 CBA CAY CAK 120.000 3.000
2B5 CBA CAY CAL 120.000 3.000
2B5 CAK CAY CAL 126.000 3.000
2B5 CAY CAK HAK 120.000 3.000
2B5 CAY CAK CAU 120.000 3.000
2B5 HAK CAK CAU 120.000 3.000
2B5 CAK CAU CAG 120.000 3.000
2B5 CAK CAU OAQ 120.000 3.000
2B5 CAG CAU OAQ 120.000 3.000
2B5 CAU CAG HAG 120.000 3.000
2B5 CAU CAG CAJ 120.000 3.000
2B5 HAG CAG CAJ 120.000 3.000
2B5 CAU OAQ CAA 120.000 3.000
2B5 OAQ CAA HAAC 109.470 3.000
2B5 OAQ CAA HAAB 109.470 3.000
2B5 OAQ CAA HAAA 109.470 3.000
2B5 HAAC CAA HAAB 109.470 3.000
2B5 HAAC CAA HAAA 109.470 3.000
2B5 HAAB CAA HAAA 109.470 3.000
2B5 CAY CAL HAL 108.000 3.000
2B5 CAY CAL CAV 108.000 3.000
2B5 HAL CAL CAV 126.000 3.000
2B5 CAL CAV CAN 126.000 3.000
2B5 CAL CAV N 108.000 3.000
2B5 CAN CAV N 126.000 3.000
2B5 CAV CAN HAN 109.470 3.000
2B5 CAV CAN HANA 109.470 3.000
2B5 CAV CAN NAP 109.500 3.000
2B5 HAN CAN HANA 107.900 3.000
2B5 HAN CAN NAP 109.470 3.000
2B5 HANA CAN NAP 109.470 3.000
2B5 CAN NAP HNAP 118.500 3.000
2B5 CAN NAP CAT 121.500 3.000
2B5 HNAP NAP CAT 120.000 3.000
2B5 NAP CAT OAC 123.000 3.000
2B5 NAP CAT CAW 120.000 3.000
2B5 OAC CAT CAW 120.500 3.000
2B5 CAT CAW OAR 108.000 3.000
2B5 CAT CAW CAM 126.000 3.000
2B5 OAR CAW CAM 108.000 3.000
2B5 CAW OAR CAZ 120.000 3.000
2B5 OAR CAZ CAI 120.000 3.000
2B5 OAR CAZ CAX 120.000 3.000
2B5 CAI CAZ CAX 120.000 3.000
2B5 CAZ CAI HAI 120.000 3.000
2B5 CAZ CAI CAF 120.000 3.000
2B5 HAI CAI CAF 120.000 3.000
2B5 CAI CAF HAF 120.000 3.000
2B5 CAI CAF CAE 120.000 3.000
2B5 HAF CAF CAE 120.000 3.000
2B5 CAZ CAX CAM 120.000 3.000
2B5 CAZ CAX CAH 120.000 3.000
2B5 CAM CAX CAH 126.000 3.000
2B5 CAX CAM HAM 108.000 3.000
2B5 CAX CAM CAW 108.000 3.000
2B5 HAM CAM CAW 126.000 3.000
2B5 CAX CAH HAH 120.000 3.000
2B5 CAX CAH CAE 120.000 3.000
2B5 HAH CAH CAE 120.000 3.000
2B5 CAH CAE HAE 120.000 3.000
2B5 CAH CAE CAF 120.000 3.000
2B5 HAE CAE CAF 120.000 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
2B5 var_1 OXT C CA N -179.719 20.000 3
2B5 var_2 C CA N CBA -90.307 20.000 1
2B5 CONST_1 CA N CAV CAL 180.000 0.000 0
2B5 CONST_2 CA N CBA CAY 180.000 0.000 0
2B5 CONST_3 N CBA CAJ CAG 180.000 0.000 0
2B5 CONST_4 N CBA CAY CAL 0.000 0.000 0
2B5 CONST_5 CBA CAY CAK CAU 0.000 0.000 0
2B5 CONST_6 CAY CAK CAU OAQ 180.000 0.000 0
2B5 CONST_7 CAK CAU CAG CAJ 0.000 0.000 0
2B5 CONST_8 CAU CAG CAJ CBA 0.000 0.000 0
2B5 var_3 CAK CAU OAQ CAA -179.946 20.000 1
2B5 var_4 CAU OAQ CAA HAAA 60.046 20.000 1
2B5 CONST_9 CBA CAY CAL CAV 0.000 0.000 0
2B5 CONST_10 CAY CAL CAV CAN 180.000 0.000 0
2B5 var_5 CAL CAV CAN NAP 94.941 20.000 2
2B5 var_6 CAV CAN NAP CAT -179.934 20.000 3
2B5 CONST_11 CAN NAP CAT CAW 180.000 0.000 0
2B5 var_7 NAP CAT CAW OAR 0.050 20.000 1
2B5 CONST_12 CAT CAW OAR CAZ 180.000 0.000 0
2B5 CONST_13 CAW OAR CAZ CAX 0.000 0.000 0
2B5 CONST_14 OAR CAZ CAI CAF 180.000 0.000 0
2B5 CONST_15 CAZ CAI CAF CAE 0.000 0.000 0
2B5 CONST_16 OAR CAZ CAX CAH 180.000 0.000 0
2B5 CONST_17 CAZ CAX CAM CAW 0.000 0.000 0
2B5 CONST_18 CAX CAM CAW CAT 180.000 0.000 0
2B5 CONST_19 CAZ CAX CAH CAE 0.000 0.000 0
2B5 CONST_20 CAX CAH CAE CAF 0.000 0.000 0
2B5 CONST_21 CAH CAE CAF CAI 0.000 0.000 0
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
2B5 plan-1 C 0.020
2B5 plan-1 O 0.020
2B5 plan-1 CA 0.020
2B5 plan-1 OXT 0.020
2B5 plan-2 N 0.020
2B5 plan-2 CA 0.020
2B5 plan-2 CAV 0.020
2B5 plan-2 CBA 0.020
2B5 plan-2 CAL 0.020
2B5 plan-2 CAY 0.020
2B5 plan-2 HAL 0.020
2B5 plan-2 CAN 0.020
2B5 plan-2 CAK 0.020
2B5 plan-2 CAJ 0.020
2B5 plan-2 CAG 0.020
2B5 plan-2 CAU 0.020
2B5 plan-2 HAG 0.020
2B5 plan-2 HAJ 0.020
2B5 plan-2 HAK 0.020
2B5 plan-2 OAQ 0.020
2B5 plan-3 CAE 0.020
2B5 plan-3 CAF 0.020
2B5 plan-3 CAH 0.020
2B5 plan-3 HAE 0.020
2B5 plan-3 CAI 0.020
2B5 plan-3 HAF 0.020
2B5 plan-3 CAX 0.020
2B5 plan-3 HAH 0.020
2B5 plan-3 CAZ 0.020
2B5 plan-3 HAI 0.020
2B5 plan-3 CAM 0.020
2B5 plan-3 CAW 0.020
2B5 plan-3 HAM 0.020
2B5 plan-3 OAR 0.020
2B5 plan-3 CAT 0.020
2B5 plan-4 NAP 0.020
2B5 plan-4 CAN 0.020
2B5 plan-4 CAT 0.020
2B5 plan-4 HNAP 0.020
2B5 plan-5 CAT 0.020
2B5 plan-5 OAC 0.020
2B5 plan-5 NAP 0.020
2B5 plan-5 CAW 0.020
2B5 plan-5 HNAP 0.020
# ------------------------------------------------------
|
