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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
ICO ICO '1H-INDOLE-3-CARBOXYLIC ACID ' non-polymer 18 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ICO
#
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
ICO OAK O OC -0.500 0.000 0.000 0.000
ICO CAH C C 0.000 -0.545 -1.126 0.000
ICO OAL O OC -0.500 0.159 -2.161 -0.001
ICO CAC C CR5 0.000 -2.008 -1.234 0.000
ICO CAA C CR56 0.000 -2.976 -0.121 0.006
ICO CAG C CR15 0.000 -2.742 -2.384 0.000
ICO HAG H H 0.000 -2.331 -3.386 0.000
ICO NAE N NR15 0.000 -4.063 -2.084 0.000
ICO HAE H H 0.000 -4.830 -2.786 0.000
ICO CAB C CR56 0.000 -4.247 -0.717 0.000
ICO CAF C CR16 0.000 -5.379 0.091 -0.001
ICO HAF H H 0.000 -6.365 -0.357 -0.002
ICO CAJ C CR16 0.000 -5.244 1.462 -0.001
ICO HAJ H H 0.000 -6.129 2.088 -0.001
ICO CAI C CR16 0.000 -3.987 2.050 -0.001
ICO HAI H H 0.000 -3.896 3.129 -0.001
ICO CAD C CR16 0.000 -2.854 1.266 -0.001
ICO HAD H H 0.000 -1.873 1.726 -0.006
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
ICO OAK n/a CAH START
ICO CAH OAK CAC .
ICO OAL CAH . .
ICO CAC CAH CAG .
ICO CAA CAC . .
ICO CAG CAC NAE .
ICO HAG CAG . .
ICO NAE CAG CAB .
ICO HAE NAE . .
ICO CAB NAE CAF .
ICO CAF CAB CAJ .
ICO HAF CAF . .
ICO CAJ CAF CAI .
ICO HAJ CAJ . .
ICO CAI CAJ CAD .
ICO HAI CAI . .
ICO CAD CAI HAD .
ICO HAD CAD . END
ICO CAA CAD . ADD
ICO CAA CAB . 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
ICO CAA CAD single 1.390 0.020
ICO CAA CAB double 1.490 0.020
ICO CAA CAC single 1.490 0.020
ICO CAD CAI double 1.390 0.020
ICO HAD CAD single 1.083 0.020
ICO CAI CAJ single 1.390 0.020
ICO HAI CAI single 1.083 0.020
ICO CAJ CAF double 1.390 0.020
ICO HAJ CAJ single 1.083 0.020
ICO CAF CAB single 1.390 0.020
ICO HAF CAF single 1.083 0.020
ICO CAB NAE single 1.340 0.020
ICO NAE CAG single 1.350 0.020
ICO HAE NAE single 1.040 0.020
ICO CAG CAC double 1.387 0.020
ICO HAG CAG single 1.083 0.020
ICO CAC CAH single 1.490 0.020
ICO OAL CAH deloc 1.250 0.020
ICO CAH OAK 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
ICO OAK CAH OAL 123.000 3.000
ICO OAK CAH CAC 120.000 3.000
ICO OAL CAH CAC 120.000 3.000
ICO CAH CAC CAA 108.000 3.000
ICO CAH CAC CAG 126.000 3.000
ICO CAA CAC CAG 108.000 3.000
ICO CAC CAA CAD 126.000 3.000
ICO CAC CAA CAB 108.000 3.000
ICO CAD CAA CAB 120.000 3.000
ICO CAC CAG HAG 126.000 3.000
ICO CAC CAG NAE 108.000 3.000
ICO HAG CAG NAE 126.000 3.000
ICO CAG NAE HAE 126.000 3.000
ICO CAG NAE CAB 108.000 3.000
ICO HAE NAE CAB 126.000 3.000
ICO NAE CAB CAF 132.000 3.000
ICO NAE CAB CAA 108.000 3.000
ICO CAF CAB CAA 120.000 3.000
ICO CAB CAF HAF 120.000 3.000
ICO CAB CAF CAJ 120.000 3.000
ICO HAF CAF CAJ 120.000 3.000
ICO CAF CAJ HAJ 120.000 3.000
ICO CAF CAJ CAI 120.000 3.000
ICO HAJ CAJ CAI 120.000 3.000
ICO CAJ CAI HAI 120.000 3.000
ICO CAJ CAI CAD 120.000 3.000
ICO HAI CAI CAD 120.000 3.000
ICO CAI CAD HAD 120.000 3.000
ICO CAI CAD CAA 120.000 3.000
ICO HAD CAD CAA 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
ICO var_1 OAK CAH CAC CAG 180.000 20.000 1
ICO CONST_1 CAH CAC CAA CAD 0.000 0.000 0
ICO CONST_2 CAC CAA CAD CAI 180.000 0.000 0
ICO CONST_3 CAC CAA CAB NAE 0.000 0.000 0
ICO CONST_4 CAH CAC CAG NAE 180.000 0.000 0
ICO CONST_5 CAC CAG NAE CAB 0.000 0.000 0
ICO CONST_6 CAG NAE CAB CAF 180.000 0.000 0
ICO CONST_7 NAE CAB CAF CAJ 180.000 0.000 0
ICO CONST_8 CAB CAF CAJ CAI 0.000 0.000 0
ICO CONST_9 CAF CAJ CAI CAD 0.000 0.000 0
ICO CONST_10 CAJ CAI CAD CAA 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
ICO plan-1 CAA 0.020
ICO plan-1 CAD 0.020
ICO plan-1 CAB 0.020
ICO plan-1 CAC 0.020
ICO plan-1 NAE 0.020
ICO plan-1 CAG 0.020
ICO plan-1 CAI 0.020
ICO plan-1 HAD 0.020
ICO plan-1 CAJ 0.020
ICO plan-1 CAF 0.020
ICO plan-1 HAI 0.020
ICO plan-1 HAJ 0.020
ICO plan-1 HAF 0.020
ICO plan-1 HAE 0.020
ICO plan-1 HAG 0.020
ICO plan-1 CAH 0.020
ICO plan-2 CAH 0.020
ICO plan-2 CAC 0.020
ICO plan-2 OAL 0.020
ICO plan-2 OAK 0.020
# ------------------------------------------------------
|
