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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
2S2 2S2 '(2S)-2-(1H-indol-3-yl)hexanoic acid ' non-polymer 33 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2S2
#
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
2S2 OAB O OC -0.500 0.000 0.000 0.000
2S2 CAN C C 0.000 -1.038 0.070 -0.695
2S2 OAC O OC -0.500 -0.974 -0.096 -1.934
2S2 CAR C CH1 0.000 -2.365 0.354 -0.041
2S2 HAR H H 0.000 -2.787 1.281 -0.455
2S2 CAL C CH2 0.000 -3.325 -0.807 -0.309
2S2 HAL H H 0.000 -4.256 -0.644 0.239
2S2 HALA H H 0.000 -2.868 -1.741 0.024
2S2 CAK C CH2 0.000 -3.621 -0.888 -1.808
2S2 HAK H H 0.000 -2.690 -1.051 -2.354
2S2 HAKA H H 0.000 -4.078 0.047 -2.139
2S2 CAJ C CH2 0.000 -4.581 -2.050 -2.075
2S2 HAJ H H 0.000 -5.511 -1.887 -1.527
2S2 HAJA H H 0.000 -4.123 -2.984 -1.743
2S2 CAI C CH3 0.000 -4.878 -2.131 -3.574
2S2 HAIB H H 0.000 -3.976 -2.289 -4.109
2S2 HAIA H H 0.000 -5.543 -2.934 -3.764
2S2 HAI H H 0.000 -5.322 -1.224 -3.900
2S2 CAO C CR5 0.000 -2.169 0.511 1.445
2S2 CAH C CR15 0.000 -1.681 -0.412 2.288
2S2 HAH H H 0.000 -1.362 -1.407 2.004
2S2 NM N NR15 0.000 -1.646 0.090 3.560
2S2 HNM H H 0.000 -1.304 -0.425 4.397
2S2 CAP C CR56 0.000 -2.132 1.378 3.568
2S2 CAQ C CR56 0.000 -2.482 1.699 2.244
2S2 CAF C CR16 0.000 -2.319 2.325 4.570
2S2 HAF H H 0.000 -2.055 2.092 5.594
2S2 CAD C CR16 0.000 -2.841 3.560 4.256
2S2 HAD H H 0.000 -2.985 4.296 5.037
2S2 CAE C CR16 0.000 -3.184 3.872 2.946
2S2 HAE H H 0.000 -3.593 4.847 2.716
2S2 CAG C CR16 0.000 -3.009 2.957 1.947
2S2 HAG H H 0.000 -3.278 3.207 0.928
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
2S2 OAB n/a CAN START
2S2 CAN OAB CAR .
2S2 OAC CAN . .
2S2 CAR CAN CAO .
2S2 HAR CAR . .
2S2 CAL CAR CAK .
2S2 HAL CAL . .
2S2 HALA CAL . .
2S2 CAK CAL CAJ .
2S2 HAK CAK . .
2S2 HAKA CAK . .
2S2 CAJ CAK CAI .
2S2 HAJ CAJ . .
2S2 HAJA CAJ . .
2S2 CAI CAJ HAI .
2S2 HAIB CAI . .
2S2 HAIA CAI . .
2S2 HAI CAI . .
2S2 CAO CAR CAH .
2S2 CAH CAO NM .
2S2 HAH CAH . .
2S2 NM CAH CAP .
2S2 HNM NM . .
2S2 CAP NM CAF .
2S2 CAQ CAP . .
2S2 CAF CAP CAD .
2S2 HAF CAF . .
2S2 CAD CAF CAE .
2S2 HAD CAD . .
2S2 CAE CAD CAG .
2S2 HAE CAE . .
2S2 CAG CAE HAG .
2S2 HAG CAG . END
2S2 CAO CAQ . ADD
2S2 CAQ CAG . 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
2S2 OAC CAN deloc 1.250 0.020
2S2 CAN OAB deloc 1.250 0.020
2S2 CAR CAN single 1.500 0.020
2S2 CAL CAR single 1.524 0.020
2S2 CAO CAR single 1.480 0.020
2S2 HAR CAR single 1.099 0.020
2S2 CAK CAL single 1.524 0.020
2S2 HAL CAL single 1.092 0.020
2S2 HALA CAL single 1.092 0.020
2S2 CAJ CAK single 1.524 0.020
2S2 HAK CAK single 1.092 0.020
2S2 HAKA CAK single 1.092 0.020
2S2 CAI CAJ single 1.513 0.020
2S2 HAJ CAJ single 1.092 0.020
2S2 HAJA CAJ single 1.092 0.020
2S2 HAI CAI single 1.059 0.020
2S2 HAIA CAI single 1.059 0.020
2S2 HAIB CAI single 1.059 0.020
2S2 CAH CAO double 1.387 0.020
2S2 CAO CAQ single 1.490 0.020
2S2 CAQ CAP double 1.490 0.020
2S2 CAQ CAG single 1.390 0.020
2S2 CAG CAE double 1.390 0.020
2S2 HAG CAG single 1.083 0.020
2S2 CAE CAD single 1.390 0.020
2S2 HAE CAE single 1.083 0.020
2S2 CAD CAF double 1.390 0.020
2S2 HAD CAD single 1.083 0.020
2S2 CAF CAP single 1.390 0.020
2S2 HAF CAF single 1.083 0.020
2S2 CAP NM single 1.340 0.020
2S2 NM CAH single 1.350 0.020
2S2 HAH CAH single 1.083 0.020
2S2 HNM NM single 1.040 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
2S2 OAB CAN OAC 123.000 3.000
2S2 OAB CAN CAR 118.500 3.000
2S2 OAC CAN CAR 118.500 3.000
2S2 CAN CAR HAR 108.810 3.000
2S2 CAN CAR CAL 109.470 3.000
2S2 CAN CAR CAO 109.500 3.000
2S2 HAR CAR CAL 108.340 3.000
2S2 HAR CAR CAO 109.470 3.000
2S2 CAL CAR CAO 109.470 3.000
2S2 CAR CAL HAL 109.470 3.000
2S2 CAR CAL HALA 109.470 3.000
2S2 CAR CAL CAK 111.000 3.000
2S2 HAL CAL HALA 107.900 3.000
2S2 HAL CAL CAK 109.470 3.000
2S2 HALA CAL CAK 109.470 3.000
2S2 CAL CAK HAK 109.470 3.000
2S2 CAL CAK HAKA 109.470 3.000
2S2 CAL CAK CAJ 111.000 3.000
2S2 HAK CAK HAKA 107.900 3.000
2S2 HAK CAK CAJ 109.470 3.000
2S2 HAKA CAK CAJ 109.470 3.000
2S2 CAK CAJ HAJ 109.470 3.000
2S2 CAK CAJ HAJA 109.470 3.000
2S2 CAK CAJ CAI 111.000 3.000
2S2 HAJ CAJ HAJA 107.900 3.000
2S2 HAJ CAJ CAI 109.470 3.000
2S2 HAJA CAJ CAI 109.470 3.000
2S2 CAJ CAI HAIB 109.470 3.000
2S2 CAJ CAI HAIA 109.470 3.000
2S2 CAJ CAI HAI 109.470 3.000
2S2 HAIB CAI HAIA 109.470 3.000
2S2 HAIB CAI HAI 109.470 3.000
2S2 HAIA CAI HAI 109.470 3.000
2S2 CAR CAO CAH 108.000 3.000
2S2 CAR CAO CAQ 108.000 3.000
2S2 CAH CAO CAQ 108.000 3.000
2S2 CAO CAH HAH 126.000 3.000
2S2 CAO CAH NM 108.000 3.000
2S2 HAH CAH NM 126.000 3.000
2S2 CAH NM HNM 126.000 3.000
2S2 CAH NM CAP 108.000 3.000
2S2 HNM NM CAP 126.000 3.000
2S2 NM CAP CAQ 108.000 3.000
2S2 NM CAP CAF 132.000 3.000
2S2 CAQ CAP CAF 120.000 3.000
2S2 CAP CAQ CAO 108.000 3.000
2S2 CAP CAQ CAG 120.000 3.000
2S2 CAO CAQ CAG 126.000 3.000
2S2 CAP CAF HAF 120.000 3.000
2S2 CAP CAF CAD 120.000 3.000
2S2 HAF CAF CAD 120.000 3.000
2S2 CAF CAD HAD 120.000 3.000
2S2 CAF CAD CAE 120.000 3.000
2S2 HAD CAD CAE 120.000 3.000
2S2 CAD CAE HAE 120.000 3.000
2S2 CAD CAE CAG 120.000 3.000
2S2 HAE CAE CAG 120.000 3.000
2S2 CAE CAG HAG 120.000 3.000
2S2 CAE CAG CAQ 120.000 3.000
2S2 HAG CAG CAQ 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
2S2 var_1 OAB CAN CAR CAO -0.021 20.000 3
2S2 var_2 CAN CAR CAL CAK -64.983 20.000 3
2S2 var_3 CAR CAL CAK CAJ 180.000 20.000 3
2S2 var_4 CAL CAK CAJ CAI 179.964 20.000 3
2S2 var_5 CAK CAJ CAI HAI -59.990 20.000 3
2S2 var_6 CAN CAR CAO CAH -60.303 20.000 1
2S2 CONST_1 CAR CAO CAQ CAP 180.000 0.000 0
2S2 CONST_2 CAR CAO CAH NM 180.000 0.000 0
2S2 CONST_3 CAO CAH NM CAP 0.000 0.000 0
2S2 CONST_4 CAH NM CAP CAF 180.000 0.000 0
2S2 CONST_5 NM CAP CAQ CAO 0.000 0.000 0
2S2 CONST_6 CAP CAQ CAG CAE 0.000 0.000 0
2S2 CONST_7 NM CAP CAF CAD 180.000 0.000 0
2S2 CONST_8 CAP CAF CAD CAE 0.000 0.000 0
2S2 CONST_9 CAF CAD CAE CAG 0.000 0.000 0
2S2 CONST_10 CAD CAE CAG CAQ 0.000 0.000 0
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
2S2 chir_01 CAR CAN CAL CAO 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
2S2 plan-1 CAN 0.020
2S2 plan-1 OAC 0.020
2S2 plan-1 OAB 0.020
2S2 plan-1 CAR 0.020
2S2 plan-2 CAO 0.020
2S2 plan-2 CAR 0.020
2S2 plan-2 CAQ 0.020
2S2 plan-2 CAH 0.020
2S2 plan-2 NM 0.020
2S2 plan-2 CAG 0.020
2S2 plan-2 CAP 0.020
2S2 plan-2 CAE 0.020
2S2 plan-2 CAD 0.020
2S2 plan-2 CAF 0.020
2S2 plan-2 HAG 0.020
2S2 plan-2 HAE 0.020
2S2 plan-2 HAD 0.020
2S2 plan-2 HAF 0.020
2S2 plan-2 HNM 0.020
2S2 plan-2 HAH 0.020
# ------------------------------------------------------
|
