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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
AGI AGI '5,7-dihydroxy-2-(4-hydroxyphenyl)-4H' non-polymer 30 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGI
#
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
AGI OAA O O 0.000 0.000 0.000 0.000
AGI CAR C CR6 0.000 -1.148 -0.412 0.005
AGI CAT C CR66 0.000 -1.444 -1.855 0.027
AGI CAO C CR6 0.000 -0.417 -2.807 0.043
AGI OAD O OH1 0.000 0.881 -2.413 0.037
AGI HOAD H H 0.000 1.188 -2.305 0.947
AGI CAI C CR16 0.000 -0.736 -4.152 0.057
AGI HAI H H 0.000 0.052 -4.894 0.067
AGI CAN C CR6 0.000 -2.068 -4.555 0.059
AGI OAC O OH1 0.000 -2.371 -5.878 0.074
AGI HOAC H H 0.000 -2.438 -6.202 -0.834
AGI CAK C CR16 0.000 -3.089 -3.617 0.043
AGI HAK H H 0.000 -4.122 -3.942 0.043
AGI CAS C CR66 0.000 -2.789 -2.263 0.028
AGI OAL O O2 0.000 -3.771 -1.337 0.012
AGI CAJ C CR16 0.000 -2.248 0.478 -0.009
AGI HAJ H H 0.000 -2.084 1.548 -0.025
AGI CAQ C CR6 0.000 -3.515 -0.020 -0.003
AGI CAP C CR6 0.000 -4.648 0.923 -0.018
AGI CAG C CR16 0.000 -5.961 0.442 -0.018
AGI HAG H H 0.000 -6.147 -0.625 -0.007
AGI CAH C CR16 0.000 -4.413 2.301 -0.034
AGI HAH H H 0.000 -3.398 2.678 -0.035
AGI CAF C CR16 0.000 -5.474 3.179 -0.049
AGI HAF H H 0.000 -5.293 4.246 -0.062
AGI CAM C CR6 0.000 -6.777 2.696 -0.048
AGI OAB O OH1 0.000 -7.821 3.564 -0.062
AGI HOAB H H 0.000 -8.071 3.780 0.846
AGI CAE C CR16 0.000 -7.016 1.327 -0.032
AGI HAE H H 0.000 -8.033 0.955 -0.030
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
AGI OAA n/a CAR START
AGI CAR OAA CAJ .
AGI CAT CAR CAO .
AGI CAO CAT CAI .
AGI OAD CAO HOAD .
AGI HOAD OAD . .
AGI CAI CAO CAN .
AGI HAI CAI . .
AGI CAN CAI CAK .
AGI OAC CAN HOAC .
AGI HOAC OAC . .
AGI CAK CAN CAS .
AGI HAK CAK . .
AGI CAS CAK OAL .
AGI OAL CAS . .
AGI CAJ CAR CAQ .
AGI HAJ CAJ . .
AGI CAQ CAJ CAP .
AGI CAP CAQ CAH .
AGI CAG CAP HAG .
AGI HAG CAG . .
AGI CAH CAP CAF .
AGI HAH CAH . .
AGI CAF CAH CAM .
AGI HAF CAF . .
AGI CAM CAF CAE .
AGI OAB CAM HOAB .
AGI HOAB OAB . .
AGI CAE CAM HAE .
AGI HAE CAE . END
AGI CAG CAE . ADD
AGI CAQ OAL . ADD
AGI CAT CAS . 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
AGI CAG CAE double 1.390 0.020
AGI CAG CAP single 1.390 0.020
AGI CAE CAM single 1.390 0.020
AGI OAB CAM single 1.362 0.020
AGI CAM CAF double 1.390 0.020
AGI CAF CAH single 1.390 0.020
AGI CAH CAP double 1.390 0.020
AGI CAP CAQ single 1.487 0.020
AGI CAQ OAL single 1.370 0.020
AGI CAQ CAJ double 1.390 0.020
AGI OAL CAS single 1.370 0.020
AGI CAJ CAR single 1.390 0.020
AGI CAR OAA double 1.250 0.020
AGI CAT CAR single 1.490 0.020
AGI CAT CAS double 1.490 0.020
AGI CAO CAT single 1.490 0.020
AGI CAS CAK single 1.390 0.020
AGI CAK CAN double 1.390 0.020
AGI OAC CAN single 1.362 0.020
AGI CAN CAI single 1.390 0.020
AGI CAI CAO double 1.390 0.020
AGI OAD CAO single 1.362 0.020
AGI HAG CAG single 1.083 0.020
AGI HAE CAE single 1.083 0.020
AGI HOAB OAB single 0.967 0.020
AGI HAF CAF single 1.083 0.020
AGI HAH CAH single 1.083 0.020
AGI HAJ CAJ single 1.083 0.020
AGI HAK CAK single 1.083 0.020
AGI HOAC OAC single 0.967 0.020
AGI HAI CAI single 1.083 0.020
AGI HOAD OAD single 0.967 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
AGI OAA CAR CAT 120.000 3.000
AGI OAA CAR CAJ 120.000 3.000
AGI CAT CAR CAJ 120.000 3.000
AGI CAR CAT CAO 120.000 3.000
AGI CAR CAT CAS 120.000 3.000
AGI CAO CAT CAS 120.000 3.000
AGI CAT CAO OAD 120.000 3.000
AGI CAT CAO CAI 120.000 3.000
AGI OAD CAO CAI 120.000 3.000
AGI CAO OAD HOAD 109.470 3.000
AGI CAO CAI HAI 120.000 3.000
AGI CAO CAI CAN 120.000 3.000
AGI HAI CAI CAN 120.000 3.000
AGI CAI CAN OAC 120.000 3.000
AGI CAI CAN CAK 120.000 3.000
AGI OAC CAN CAK 120.000 3.000
AGI CAN OAC HOAC 109.470 3.000
AGI CAN CAK HAK 120.000 3.000
AGI CAN CAK CAS 120.000 3.000
AGI HAK CAK CAS 120.000 3.000
AGI CAK CAS OAL 120.000 3.000
AGI CAK CAS CAT 120.000 3.000
AGI OAL CAS CAT 120.000 3.000
AGI CAS OAL CAQ 120.000 3.000
AGI CAR CAJ HAJ 120.000 3.000
AGI CAR CAJ CAQ 120.000 3.000
AGI HAJ CAJ CAQ 120.000 3.000
AGI CAJ CAQ CAP 120.000 3.000
AGI CAJ CAQ OAL 120.000 3.000
AGI CAP CAQ OAL 120.000 3.000
AGI CAQ CAP CAG 120.000 3.000
AGI CAQ CAP CAH 120.000 3.000
AGI CAG CAP CAH 120.000 3.000
AGI CAP CAG HAG 120.000 3.000
AGI CAP CAG CAE 120.000 3.000
AGI HAG CAG CAE 120.000 3.000
AGI CAP CAH HAH 120.000 3.000
AGI CAP CAH CAF 120.000 3.000
AGI HAH CAH CAF 120.000 3.000
AGI CAH CAF HAF 120.000 3.000
AGI CAH CAF CAM 120.000 3.000
AGI HAF CAF CAM 120.000 3.000
AGI CAF CAM OAB 120.000 3.000
AGI CAF CAM CAE 120.000 3.000
AGI OAB CAM CAE 120.000 3.000
AGI CAM OAB HOAB 109.470 3.000
AGI CAM CAE HAE 120.000 3.000
AGI CAM CAE CAG 120.000 3.000
AGI HAE CAE CAG 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
AGI CONST_1 OAA CAR CAT CAO 0.000 0.000 0
AGI CONST_2 CAR CAT CAS CAK 180.000 0.000 0
AGI CONST_3 CAR CAT CAO CAI 180.000 0.000 0
AGI var_1 CAT CAO OAD HOAD 89.989 20.000 1
AGI CONST_4 CAT CAO CAI CAN 0.000 0.000 0
AGI CONST_5 CAO CAI CAN CAK 0.000 0.000 0
AGI var_2 CAI CAN OAC HOAC -89.901 20.000 1
AGI CONST_6 CAI CAN CAK CAS 0.000 0.000 0
AGI CONST_7 CAN CAK CAS OAL 180.000 0.000 0
AGI CONST_8 CAK CAS OAL CAQ 180.000 0.000 0
AGI CONST_9 OAA CAR CAJ CAQ 180.000 0.000 0
AGI CONST_10 CAR CAJ CAQ CAP 180.000 0.000 0
AGI CONST_11 CAJ CAQ OAL CAS 0.000 0.000 0
AGI CONST_12 CAJ CAQ CAP CAH 0.000 0.000 0
AGI CONST_13 CAQ CAP CAG CAE 180.000 0.000 0
AGI CONST_14 CAP CAG CAE CAM 0.000 0.000 0
AGI CONST_15 CAQ CAP CAH CAF 180.000 0.000 0
AGI CONST_16 CAP CAH CAF CAM 0.000 0.000 0
AGI CONST_17 CAH CAF CAM CAE 0.000 0.000 0
AGI var_3 CAF CAM OAB HOAB -90.004 20.000 1
AGI CONST_18 CAF CAM CAE CAG 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
AGI plan-1 CAG 0.020
AGI plan-1 CAE 0.020
AGI plan-1 CAP 0.020
AGI plan-1 HAG 0.020
AGI plan-1 CAM 0.020
AGI plan-1 CAF 0.020
AGI plan-1 CAH 0.020
AGI plan-1 HAE 0.020
AGI plan-1 OAB 0.020
AGI plan-1 HAF 0.020
AGI plan-1 HAH 0.020
AGI plan-1 CAQ 0.020
AGI plan-2 CAQ 0.020
AGI plan-2 CAP 0.020
AGI plan-2 OAL 0.020
AGI plan-2 CAJ 0.020
AGI plan-2 CAR 0.020
AGI plan-2 HAJ 0.020
AGI plan-2 OAA 0.020
AGI plan-2 CAT 0.020
AGI plan-2 CAS 0.020
AGI plan-2 CAO 0.020
AGI plan-2 CAK 0.020
AGI plan-2 CAN 0.020
AGI plan-2 CAI 0.020
AGI plan-2 HAK 0.020
AGI plan-2 OAC 0.020
AGI plan-2 HAI 0.020
AGI plan-2 OAD 0.020
# ------------------------------------------------------
|
