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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
PL6 PL6 '"(E)-N-({3-hydroxy-2-methyl-5-[(phos' non-polymer 38 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PL6
#
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
PL6 OE1 O OC -0.500 0.000 0.000 0.000
PL6 CD C C 0.000 -0.996 -0.484 -0.582
PL6 OE2 O OC -0.500 -0.877 -0.962 -1.732
PL6 CG C CH2 0.000 -2.339 -0.493 0.102
PL6 HG H H 0.000 -2.687 -1.522 0.205
PL6 HGA H H 0.000 -3.055 0.074 -0.496
PL6 CB C CH2 0.000 -2.210 0.145 1.487
PL6 HB H H 0.000 -1.860 1.174 1.381
PL6 HBA H H 0.000 -1.493 -0.422 2.083
PL6 CA C CH1 0.000 -3.573 0.137 2.181
PL6 HA H H 0.000 -3.965 -0.890 2.206
PL6 C C C 0.000 -3.422 0.652 3.590
PL6 O O OC -0.500 -4.050 1.670 3.954
PL6 OXT O OC -0.500 -2.669 0.060 4.395
PL6 N N N 0.000 -4.502 0.996 1.444
PL6 CAJ C C1 0.000 -5.587 0.499 0.947
PL6 HAJ H H 0.000 -5.809 -0.547 1.075
PL6 CAW C CR6 0.000 -6.523 1.364 0.204
PL6 CAV C CR6 0.000 -6.254 2.731 0.020
PL6 OAH O OH1 0.000 -5.122 3.285 0.525
PL6 HOAH H H 0.000 -5.293 3.603 1.422
PL6 CAT C CR6 0.000 -7.167 3.505 -0.680
PL6 CAA C CH3 0.000 -6.898 4.975 -0.880
PL6 HAAB H H 0.000 -5.853 5.141 -0.917
PL6 HAAA H H 0.000 -7.338 5.294 -1.789
PL6 HAA H H 0.000 -7.314 5.523 -0.075
PL6 NAO N NRD6 0.000 -8.267 2.972 -1.171
PL6 CAK C CR16 0.000 -8.553 1.694 -1.025
PL6 HAK H H 0.000 -9.470 1.301 -1.447
PL6 CAU C CR6 0.000 -7.703 0.847 -0.343
PL6 CAN C CH2 0.000 -8.043 -0.613 -0.185
PL6 HAN H H 0.000 -8.115 -0.855 0.878
PL6 HANA H H 0.000 -7.260 -1.220 -0.643
PL6 OAQ O O2 0.000 -9.293 -0.883 -0.823
PL6 PAY P P 0.000 -9.965 -2.345 -0.851
PL6 OAE O OP -0.666 -8.983 -3.341 -1.429
PL6 OAI O OP -0.666 -11.212 -2.310 -1.707
PL6 OAD O OP -0.666 -10.332 -2.758 0.557
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
PL6 OE1 n/a CD START
PL6 CD OE1 CG .
PL6 OE2 CD . .
PL6 CG CD CB .
PL6 HG CG . .
PL6 HGA CG . .
PL6 CB CG CA .
PL6 HB CB . .
PL6 HBA CB . .
PL6 CA CB N .
PL6 HA CA . .
PL6 C CA OXT .
PL6 O C . .
PL6 OXT C . .
PL6 N CA CAJ .
PL6 CAJ N CAW .
PL6 HAJ CAJ . .
PL6 CAW CAJ CAU .
PL6 CAV CAW CAT .
PL6 OAH CAV HOAH .
PL6 HOAH OAH . .
PL6 CAT CAV NAO .
PL6 CAA CAT HAA .
PL6 HAAB CAA . .
PL6 HAAA CAA . .
PL6 HAA CAA . .
PL6 NAO CAT CAK .
PL6 CAK NAO HAK .
PL6 HAK CAK . .
PL6 CAU CAW CAN .
PL6 CAN CAU OAQ .
PL6 HAN CAN . .
PL6 HANA CAN . .
PL6 OAQ CAN PAY .
PL6 PAY OAQ OAD .
PL6 OAE PAY . .
PL6 OAI PAY . .
PL6 OAD PAY . END
PL6 CAU CAK . 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
PL6 OAE PAY deloc 1.510 0.020
PL6 OAI PAY deloc 1.510 0.020
PL6 PAY OAQ single 1.610 0.020
PL6 OAD PAY deloc 1.510 0.020
PL6 OAQ CAN single 1.426 0.020
PL6 CAN CAU single 1.511 0.020
PL6 HAN CAN single 1.092 0.020
PL6 HANA CAN single 1.092 0.020
PL6 CAU CAW double 1.487 0.020
PL6 CAU CAK single 1.390 0.020
PL6 CAK NAO double 1.337 0.020
PL6 HAK CAK single 1.083 0.020
PL6 NAO CAT single 1.350 0.020
PL6 CAT CAV double 1.487 0.020
PL6 CAA CAT single 1.506 0.020
PL6 HAA CAA single 1.059 0.020
PL6 HAAA CAA single 1.059 0.020
PL6 HAAB CAA single 1.059 0.020
PL6 OAH CAV single 1.362 0.020
PL6 CAV CAW single 1.487 0.020
PL6 HOAH OAH single 0.967 0.020
PL6 CAW CAJ single 1.480 0.020
PL6 CAJ N double 1.260 0.020
PL6 HAJ CAJ single 1.077 0.020
PL6 N CA single 1.455 0.020
PL6 C CA single 1.500 0.020
PL6 CA CB single 1.524 0.020
PL6 HA CA single 1.099 0.020
PL6 O C deloc 1.250 0.020
PL6 OXT C deloc 1.250 0.020
PL6 CB CG single 1.524 0.020
PL6 HB CB single 1.092 0.020
PL6 HBA CB single 1.092 0.020
PL6 CG CD single 1.510 0.020
PL6 HG CG single 1.092 0.020
PL6 HGA CG single 1.092 0.020
PL6 CD OE1 deloc 1.250 0.020
PL6 OE2 CD 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
PL6 OE1 CD OE2 123.000 3.000
PL6 OE1 CD CG 118.500 3.000
PL6 OE2 CD CG 118.500 3.000
PL6 CD CG HG 109.470 3.000
PL6 CD CG HGA 109.470 3.000
PL6 CD CG CB 109.470 3.000
PL6 HG CG HGA 107.900 3.000
PL6 HG CG CB 109.470 3.000
PL6 HGA CG CB 109.470 3.000
PL6 CG CB HB 109.470 3.000
PL6 CG CB HBA 109.470 3.000
PL6 CG CB CA 111.000 3.000
PL6 HB CB HBA 107.900 3.000
PL6 HB CB CA 109.470 3.000
PL6 HBA CB CA 109.470 3.000
PL6 CB CA HA 108.340 3.000
PL6 CB CA C 109.470 3.000
PL6 CB CA N 105.000 3.000
PL6 HA CA C 108.810 3.000
PL6 HA CA N 109.470 3.000
PL6 C CA N 111.600 3.000
PL6 CA C O 118.500 3.000
PL6 CA C OXT 118.500 3.000
PL6 O C OXT 123.000 3.000
PL6 CA N CAJ 120.000 3.000
PL6 N CAJ HAJ 120.000 3.000
PL6 N CAJ CAW 120.000 3.000
PL6 HAJ CAJ CAW 120.000 3.000
PL6 CAJ CAW CAV 120.000 3.000
PL6 CAJ CAW CAU 120.000 3.000
PL6 CAV CAW CAU 120.000 3.000
PL6 CAW CAV OAH 120.000 3.000
PL6 CAW CAV CAT 120.000 3.000
PL6 OAH CAV CAT 120.000 3.000
PL6 CAV OAH HOAH 109.470 3.000
PL6 CAV CAT CAA 120.000 3.000
PL6 CAV CAT NAO 120.000 3.000
PL6 CAA CAT NAO 120.000 3.000
PL6 CAT CAA HAAB 109.470 3.000
PL6 CAT CAA HAAA 109.470 3.000
PL6 CAT CAA HAA 109.470 3.000
PL6 HAAB CAA HAAA 109.470 3.000
PL6 HAAB CAA HAA 109.470 3.000
PL6 HAAA CAA HAA 109.470 3.000
PL6 CAT NAO CAK 120.000 3.000
PL6 NAO CAK HAK 120.000 3.000
PL6 NAO CAK CAU 120.000 3.000
PL6 HAK CAK CAU 120.000 3.000
PL6 CAW CAU CAN 120.000 3.000
PL6 CAW CAU CAK 120.000 3.000
PL6 CAN CAU CAK 120.000 3.000
PL6 CAU CAN HAN 109.470 3.000
PL6 CAU CAN HANA 109.470 3.000
PL6 CAU CAN OAQ 109.470 3.000
PL6 HAN CAN HANA 107.900 3.000
PL6 HAN CAN OAQ 109.470 3.000
PL6 HANA CAN OAQ 109.470 3.000
PL6 CAN OAQ PAY 120.500 3.000
PL6 OAQ PAY OAE 108.200 3.000
PL6 OAQ PAY OAI 108.200 3.000
PL6 OAQ PAY OAD 108.200 3.000
PL6 OAE PAY OAI 119.900 3.000
PL6 OAE PAY OAD 119.900 3.000
PL6 OAI PAY OAD 119.900 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
PL6 var_1 OE1 CD CG CB 0.063 20.000 3
PL6 var_2 CD CG CB CA 179.988 20.000 3
PL6 var_3 CG CB CA N -64.999 20.000 3
PL6 var_4 CB CA C OXT -60.035 20.000 3
PL6 var_5 CB CA N CAJ 120.052 20.000 3
PL6 CONST_1 CA N CAJ CAW -179.994 0.000 0
PL6 var_6 N CAJ CAW CAU 179.959 20.000 1
PL6 CONST_2 CAJ CAW CAV CAT 180.000 0.000 0
PL6 var_7 CAW CAV OAH HOAH -89.745 20.000 1
PL6 CONST_3 CAW CAV CAT NAO 0.000 0.000 0
PL6 var_8 CAV CAT CAA HAA -89.922 20.000 1
PL6 CONST_4 CAV CAT NAO CAK 0.000 0.000 0
PL6 CONST_5 CAT NAO CAK CAU 0.000 0.000 0
PL6 CONST_6 CAJ CAW CAU CAN 0.000 0.000 0
PL6 CONST_7 CAW CAU CAK NAO 0.000 0.000 0
PL6 var_9 CAW CAU CAN OAQ 179.716 20.000 2
PL6 var_10 CAU CAN OAQ PAY 179.965 20.000 1
PL6 var_11 CAN OAQ PAY OAD 65.077 20.000 1
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
PL6 chir_01 CA N C CB positiv
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
PL6 plan-1 CAU 0.020
PL6 plan-1 CAN 0.020
PL6 plan-1 CAK 0.020
PL6 plan-1 CAW 0.020
PL6 plan-1 NAO 0.020
PL6 plan-1 CAT 0.020
PL6 plan-1 CAV 0.020
PL6 plan-1 HAK 0.020
PL6 plan-1 CAA 0.020
PL6 plan-1 OAH 0.020
PL6 plan-1 CAJ 0.020
PL6 plan-1 HAJ 0.020
PL6 plan-2 CAJ 0.020
PL6 plan-2 CAW 0.020
PL6 plan-2 N 0.020
PL6 plan-2 HAJ 0.020
PL6 plan-2 CA 0.020
PL6 plan-3 C 0.020
PL6 plan-3 CA 0.020
PL6 plan-3 OXT 0.020
PL6 plan-3 O 0.020
PL6 plan-4 CD 0.020
PL6 plan-4 CG 0.020
PL6 plan-4 OE2 0.020
PL6 plan-4 OE1 0.020
# ------------------------------------------------------
|
