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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
2S3 2S3 '(2S)-2-(1H-indol-3-yl)pentanoic acid' non-polymer 30 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2S3
#
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
2S3 OAB O OC -0.500 0.000 0.000 0.000
2S3 CAM C C 0.000 -1.122 0.182 -0.522
2S3 OAC O OC -0.500 -1.331 1.201 -1.217
2S3 CAQ C CH1 0.000 -2.223 -0.826 -0.313
2S3 HAQ H H 0.000 -2.540 -1.229 -1.285
2S3 CAK C CH2 0.000 -1.709 -1.966 0.567
2S3 HAK H H 0.000 -2.531 -2.649 0.793
2S3 HAKA H H 0.000 -1.313 -1.556 1.498
2S3 CAJ C CH2 0.000 -0.603 -2.723 -0.171
2S3 HAJ H H 0.000 0.216 -2.038 -0.397
2S3 HAJA H H 0.000 -1.002 -3.131 -1.102
2S3 CAI C CH3 0.000 -0.089 -3.863 0.710
2S3 HAIB H H 0.000 -0.883 -4.530 0.930
2S3 HAIA H H 0.000 0.678 -4.389 0.201
2S3 HAI H H 0.000 0.297 -3.469 1.615
2S3 CAN C CR5 0.000 -3.394 -0.159 0.361
2S3 CAH C CR15 0.000 -3.389 0.439 1.562
2S3 HAH H H 0.000 -2.527 0.518 2.214
2S3 NL N NR15 0.000 -4.633 0.935 1.842
2S3 HNL H H 0.000 -4.891 1.448 2.709
2S3 CAO C CR56 0.000 -5.493 0.652 0.805
2S3 CAP C CR56 0.000 -4.756 -0.046 -0.168
2S3 CAF C CR16 0.000 -6.841 0.914 0.580
2S3 HAF H H 0.000 -7.422 1.450 1.321
2S3 CAD C CR16 0.000 -7.435 0.489 -0.588
2S3 HAD H H 0.000 -8.485 0.694 -0.761
2S3 CAE C CR16 0.000 -6.702 -0.200 -1.545
2S3 HAE H H 0.000 -7.184 -0.527 -2.458
2S3 CAG C CR16 0.000 -5.377 -0.467 -1.345
2S3 HAG H H 0.000 -4.811 -1.003 -2.097
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
2S3 OAB n/a CAM START
2S3 CAM OAB CAQ .
2S3 OAC CAM . .
2S3 CAQ CAM CAN .
2S3 HAQ CAQ . .
2S3 CAK CAQ CAJ .
2S3 HAK CAK . .
2S3 HAKA CAK . .
2S3 CAJ CAK CAI .
2S3 HAJ CAJ . .
2S3 HAJA CAJ . .
2S3 CAI CAJ HAI .
2S3 HAIB CAI . .
2S3 HAIA CAI . .
2S3 HAI CAI . .
2S3 CAN CAQ CAH .
2S3 CAH CAN NL .
2S3 HAH CAH . .
2S3 NL CAH CAO .
2S3 HNL NL . .
2S3 CAO NL CAF .
2S3 CAP CAO . .
2S3 CAF CAO CAD .
2S3 HAF CAF . .
2S3 CAD CAF CAE .
2S3 HAD CAD . .
2S3 CAE CAD CAG .
2S3 HAE CAE . .
2S3 CAG CAE HAG .
2S3 HAG CAG . END
2S3 CAN CAP . ADD
2S3 CAP 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
2S3 OAC CAM deloc 1.250 0.020
2S3 CAM OAB deloc 1.250 0.020
2S3 CAQ CAM single 1.500 0.020
2S3 CAK CAQ single 1.524 0.020
2S3 CAN CAQ single 1.480 0.020
2S3 HAQ CAQ single 1.099 0.020
2S3 CAJ CAK single 1.524 0.020
2S3 HAK CAK single 1.092 0.020
2S3 HAKA CAK single 1.092 0.020
2S3 CAI CAJ single 1.513 0.020
2S3 HAJ CAJ single 1.092 0.020
2S3 HAJA CAJ single 1.092 0.020
2S3 HAI CAI single 1.059 0.020
2S3 HAIA CAI single 1.059 0.020
2S3 HAIB CAI single 1.059 0.020
2S3 CAN CAP single 1.490 0.020
2S3 CAH CAN double 1.387 0.020
2S3 CAP CAG double 1.390 0.020
2S3 CAP CAO single 1.490 0.020
2S3 CAG CAE single 1.390 0.020
2S3 HAG CAG single 1.083 0.020
2S3 CAE CAD double 1.390 0.020
2S3 HAE CAE single 1.083 0.020
2S3 CAD CAF single 1.390 0.020
2S3 HAD CAD single 1.083 0.020
2S3 CAF CAO double 1.390 0.020
2S3 HAF CAF single 1.083 0.020
2S3 CAO NL single 1.340 0.020
2S3 NL CAH single 1.350 0.020
2S3 HNL NL single 1.040 0.020
2S3 HAH CAH single 1.083 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
2S3 OAB CAM OAC 123.000 3.000
2S3 OAB CAM CAQ 118.500 3.000
2S3 OAC CAM CAQ 118.500 3.000
2S3 CAM CAQ HAQ 108.810 3.000
2S3 CAM CAQ CAK 109.470 3.000
2S3 CAM CAQ CAN 109.500 3.000
2S3 HAQ CAQ CAK 108.340 3.000
2S3 HAQ CAQ CAN 109.470 3.000
2S3 CAK CAQ CAN 109.470 3.000
2S3 CAQ CAK HAK 109.470 3.000
2S3 CAQ CAK HAKA 109.470 3.000
2S3 CAQ CAK CAJ 111.000 3.000
2S3 HAK CAK HAKA 107.900 3.000
2S3 HAK CAK CAJ 109.470 3.000
2S3 HAKA CAK CAJ 109.470 3.000
2S3 CAK CAJ HAJ 109.470 3.000
2S3 CAK CAJ HAJA 109.470 3.000
2S3 CAK CAJ CAI 111.000 3.000
2S3 HAJ CAJ HAJA 107.900 3.000
2S3 HAJ CAJ CAI 109.470 3.000
2S3 HAJA CAJ CAI 109.470 3.000
2S3 CAJ CAI HAIB 109.470 3.000
2S3 CAJ CAI HAIA 109.470 3.000
2S3 CAJ CAI HAI 109.470 3.000
2S3 HAIB CAI HAIA 109.470 3.000
2S3 HAIB CAI HAI 109.470 3.000
2S3 HAIA CAI HAI 109.470 3.000
2S3 CAQ CAN CAH 108.000 3.000
2S3 CAQ CAN CAP 108.000 3.000
2S3 CAH CAN CAP 108.000 3.000
2S3 CAN CAH HAH 126.000 3.000
2S3 CAN CAH NL 108.000 3.000
2S3 HAH CAH NL 126.000 3.000
2S3 CAH NL HNL 126.000 3.000
2S3 CAH NL CAO 108.000 3.000
2S3 HNL NL CAO 126.000 3.000
2S3 NL CAO CAP 108.000 3.000
2S3 NL CAO CAF 132.000 3.000
2S3 CAP CAO CAF 120.000 3.000
2S3 CAO CAP CAN 108.000 3.000
2S3 CAO CAP CAG 120.000 3.000
2S3 CAN CAP CAG 126.000 3.000
2S3 CAO CAF HAF 120.000 3.000
2S3 CAO CAF CAD 120.000 3.000
2S3 HAF CAF CAD 120.000 3.000
2S3 CAF CAD HAD 120.000 3.000
2S3 CAF CAD CAE 120.000 3.000
2S3 HAD CAD CAE 120.000 3.000
2S3 CAD CAE HAE 120.000 3.000
2S3 CAD CAE CAG 120.000 3.000
2S3 HAE CAE CAG 120.000 3.000
2S3 CAE CAG HAG 120.000 3.000
2S3 CAE CAG CAP 120.000 3.000
2S3 HAG CAG CAP 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
2S3 var_1 OAB CAM CAQ CAN 120.021 20.000 3
2S3 var_2 CAM CAQ CAK CAJ -65.045 20.000 3
2S3 var_3 CAQ CAK CAJ CAI 179.983 20.000 3
2S3 var_4 CAK CAJ CAI HAI -59.938 20.000 3
2S3 var_5 CAM CAQ CAN CAH -60.353 20.000 1
2S3 CONST_1 CAQ CAN CAP CAO 180.000 0.000 0
2S3 CONST_2 CAQ CAN CAH NL 180.000 0.000 0
2S3 CONST_3 CAN CAH NL CAO 0.000 0.000 0
2S3 CONST_4 CAH NL CAO CAF 180.000 0.000 0
2S3 CONST_5 NL CAO CAP CAN 0.000 0.000 0
2S3 CONST_6 CAO CAP CAG CAE 0.000 0.000 0
2S3 CONST_7 NL CAO CAF CAD 180.000 0.000 0
2S3 CONST_8 CAO CAF CAD CAE 0.000 0.000 0
2S3 CONST_9 CAF CAD CAE CAG 0.000 0.000 0
2S3 CONST_10 CAD CAE CAG CAP 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
2S3 chir_01 CAQ CAM CAK 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
2S3 plan-1 CAM 0.020
2S3 plan-1 OAC 0.020
2S3 plan-1 OAB 0.020
2S3 plan-1 CAQ 0.020
2S3 plan-2 CAN 0.020
2S3 plan-2 CAQ 0.020
2S3 plan-2 CAP 0.020
2S3 plan-2 CAH 0.020
2S3 plan-2 NL 0.020
2S3 plan-2 CAG 0.020
2S3 plan-2 CAO 0.020
2S3 plan-2 CAE 0.020
2S3 plan-2 CAD 0.020
2S3 plan-2 CAF 0.020
2S3 plan-2 HAG 0.020
2S3 plan-2 HAE 0.020
2S3 plan-2 HAD 0.020
2S3 plan-2 HAF 0.020
2S3 plan-2 HNL 0.020
2S3 plan-2 HAH 0.020
# ------------------------------------------------------
|
