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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
LG8 LG8 '3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TET' non-polymer 62 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LG8
#
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
LG8 OAB O O 0.000 0.000 0.000 0.000
LG8 CAC C CR5 0.000 -1.205 -0.176 -0.008
LG8 NAD N NR15 0.000 -1.901 -1.372 -0.052
LG8 HAD H H 0.000 -1.423 -2.295 -0.085
LG8 CAE C CR5 0.000 -3.281 -1.248 -0.048
LG8 OAF O O 0.000 -4.121 -2.128 -0.080
LG8 CAG C CR5 0.000 -2.255 0.880 0.030
LG8 CAL C CR5 0.000 -1.961 2.181 0.078
LG8 CAK C CR56 0.000 -0.679 2.867 0.104
LG8 CAS C CR56 0.000 -0.994 4.239 0.155
LG8 CAR C CR16 0.000 -0.010 5.211 0.192
LG8 HAR H H 0.000 -0.259 6.264 0.231
LG8 CAQ C CR16 0.000 1.319 4.778 0.176
LG8 HAQ H H 0.000 2.117 5.510 0.203
LG8 CAI C CR16 0.000 1.637 3.407 0.125
LG8 HAI H H 0.000 2.676 3.101 0.114
LG8 CAJ C CR16 0.000 0.632 2.435 0.089
LG8 HAJ H H 0.000 0.874 1.380 0.050
LG8 NAT N NR5 1.000 -2.401 4.425 0.162
LG8 CBA C CH3 0.000 -3.016 5.749 0.211
LG8 HBA3 H H 0.000 -2.593 6.298 1.009
LG8 HBA2 H H 0.000 -2.837 6.249 -0.702
LG8 HBA1 H H 0.000 -4.057 5.642 0.362
LG8 CAU C CR15 0.000 -2.963 3.261 0.119
LG8 HAU H H 0.000 -4.035 3.101 0.113
LG8 CAH C CR5 0.000 -3.535 0.219 0.006
LG8 CAM C CR5 0.000 -4.765 0.731 0.025
LG8 CAN C CR56 0.000 -6.054 0.049 0.000
LG8 CAO C CR16 0.000 -6.422 -1.281 -0.070
LG8 HAO H H 0.000 -5.677 -2.066 -0.113
LG8 CAP C CR16 0.000 -7.787 -1.579 -0.083
LG8 HAP H H 0.000 -8.107 -2.613 -0.136
LG8 CAZ C CR16 0.000 -8.753 -0.557 -0.027
LG8 HAZ H H 0.000 -9.804 -0.816 -0.039
LG8 CAY C CR16 0.000 -8.377 0.787 0.042
LG8 HAY H H 0.000 -9.117 1.577 0.083
LG8 CAX C CR56 0.000 -7.023 1.069 0.058
LG8 NAW N NR5 1.000 -6.400 2.340 0.124
LG8 CBB C CH2 0.000 -7.155 3.598 0.175
LG8 HBB2 H H 0.000 -7.949 3.515 0.920
LG8 HBB1 H H 0.000 -7.595 3.796 -0.804
LG8 CAV C CR5 0.000 -5.119 2.163 0.087
LG8 C6 C CH2 0.000 -4.183 3.329 0.151
LG8 H6C1 H H 0.000 -3.368 3.148 -0.553
LG8 H6C2 H H 0.000 -3.781 3.386 1.164
LG8 CBF C CH1 0.000 -4.882 4.651 -0.200
LG8 HBF H H 0.000 -5.090 4.659 -1.279
LG8 CBD C CH2 0.000 -6.217 4.744 0.554
LG8 HBD2 H H 0.000 -6.688 5.698 0.307
LG8 HBD1 H H 0.000 -6.011 4.708 1.626
LG8 CBG C CH2 0.000 -3.983 5.840 0.128
LG8 HBG1 H H 0.000 -3.055 5.758 -0.441
LG8 HBG2 H H 0.000 -3.755 5.835 1.196
LG8 NBH N NT 0.000 -4.645 7.055 -0.213
LG8 CBI C CH3 0.000 -3.838 8.239 0.143
LG8 HBI3 H H 0.000 -2.939 7.928 0.609
LG8 HBI2 H H 0.000 -3.609 8.788 -0.734
LG8 HBI1 H H 0.000 -4.385 8.854 0.810
LG8 CBJ C CH3 0.000 -4.978 7.115 -1.649
LG8 HBJ3 H H 0.000 -5.120 8.124 -1.938
LG8 HBJ2 H H 0.000 -4.187 6.695 -2.214
LG8 HBJ1 H H 0.000 -5.868 6.569 -1.830
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
LG8 OAB n/a CAC START
LG8 CAC OAB CAG .
LG8 NAD CAC CAE .
LG8 HAD NAD . .
LG8 CAE NAD OAF .
LG8 OAF CAE . .
LG8 CAG CAC CAH .
LG8 CAL CAG CAK .
LG8 CAK CAL CAS .
LG8 CAS CAK NAT .
LG8 CAR CAS CAQ .
LG8 HAR CAR . .
LG8 CAQ CAR CAI .
LG8 HAQ CAQ . .
LG8 CAI CAQ CAJ .
LG8 HAI CAI . .
LG8 CAJ CAI HAJ .
LG8 HAJ CAJ . .
LG8 NAT CAS CAU .
LG8 CBA NAT HBA1 .
LG8 HBA3 CBA . .
LG8 HBA2 CBA . .
LG8 HBA1 CBA . .
LG8 CAU NAT HAU .
LG8 HAU CAU . .
LG8 CAH CAG CAM .
LG8 CAM CAH CAV .
LG8 CAN CAM CAX .
LG8 CAO CAN CAP .
LG8 HAO CAO . .
LG8 CAP CAO CAZ .
LG8 HAP CAP . .
LG8 CAZ CAP CAY .
LG8 HAZ CAZ . .
LG8 CAY CAZ HAY .
LG8 HAY CAY . .
LG8 CAX CAN NAW .
LG8 NAW CAX CBB .
LG8 CBB NAW HBB1 .
LG8 HBB2 CBB . .
LG8 HBB1 CBB . .
LG8 CAV CAM C6 .
LG8 C6 CAV CBF .
LG8 H6C1 C6 . .
LG8 H6C2 C6 . .
LG8 CBF C6 CBG .
LG8 HBF CBF . .
LG8 CBD CBF HBD1 .
LG8 HBD2 CBD . .
LG8 HBD1 CBD . .
LG8 CBG CBF NBH .
LG8 HBG1 CBG . .
LG8 HBG2 CBG . .
LG8 NBH CBG CBJ .
LG8 CBI NBH HBI1 .
LG8 HBI3 CBI . .
LG8 HBI2 CBI . .
LG8 HBI1 CBI . .
LG8 CBJ NBH HBJ1 .
LG8 HBJ3 CBJ . .
LG8 HBJ2 CBJ . .
LG8 HBJ1 CBJ . END
LG8 CBD CBB . ADD
LG8 NAW CAV . ADD
LG8 CAX CAY . ADD
LG8 CAH CAE . ADD
LG8 CAL CAU . ADD
LG8 CAK CAJ . 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
LG8 CBD CBB single 1.524 0.020
LG8 CBD CBF single 1.524 0.020
LG8 HBD1 CBD single 1.092 0.020
LG8 HBD2 CBD single 1.092 0.020
LG8 CBB NAW single 1.462 0.020
LG8 HBB1 CBB single 1.092 0.020
LG8 HBB2 CBB single 1.092 0.020
LG8 NAW CAV double 1.337 0.020
LG8 NAW CAX single 1.337 0.020
LG8 CAV CAM single 1.490 0.020
LG8 C6 CAV single 1.510 0.020
LG8 CAX CAY single 1.390 0.020
LG8 CAX CAN double 1.490 0.020
LG8 CAY CAZ double 1.390 0.020
LG8 HAY CAY single 1.083 0.020
LG8 CAZ CAP single 1.390 0.020
LG8 HAZ CAZ single 1.083 0.020
LG8 CAP CAO double 1.390 0.020
LG8 HAP CAP single 1.083 0.020
LG8 CAO CAN single 1.390 0.020
LG8 HAO CAO single 1.083 0.020
LG8 CAN CAM single 1.490 0.020
LG8 CAM CAH double 1.490 0.020
LG8 CAH CAE single 1.490 0.020
LG8 CAH CAG single 1.490 0.020
LG8 OAF CAE double 1.285 0.020
LG8 CAE NAD single 1.340 0.020
LG8 NAD CAC single 1.340 0.020
LG8 HAD NAD single 1.040 0.020
LG8 CAC OAB double 1.285 0.020
LG8 CAG CAC single 1.490 0.020
LG8 CAL CAG double 1.490 0.020
LG8 CAL CAU single 1.387 0.020
LG8 CAK CAL single 1.490 0.020
LG8 CAU NAT double 1.337 0.020
LG8 HAU CAU single 1.083 0.020
LG8 CAK CAJ single 1.390 0.020
LG8 CAS CAK double 1.490 0.020
LG8 CAJ CAI double 1.390 0.020
LG8 HAJ CAJ single 1.083 0.020
LG8 CAI CAQ single 1.390 0.020
LG8 HAI CAI single 1.083 0.020
LG8 CAQ CAR double 1.390 0.020
LG8 HAQ CAQ single 1.083 0.020
LG8 CAR CAS single 1.390 0.020
LG8 HAR CAR single 1.083 0.020
LG8 NAT CAS single 1.337 0.020
LG8 CBA NAT single 1.485 0.020
LG8 HBA1 CBA single 1.059 0.020
LG8 HBA2 CBA single 1.059 0.020
LG8 HBA3 CBA single 1.059 0.020
LG8 CBG CBF single 1.524 0.020
LG8 CBF C6 single 1.524 0.020
LG8 HBF CBF single 1.099 0.020
LG8 NBH CBG single 1.469 0.020
LG8 HBG1 CBG single 1.092 0.020
LG8 HBG2 CBG single 1.092 0.020
LG8 CBI NBH single 1.469 0.020
LG8 CBJ NBH single 1.469 0.020
LG8 H6C1 C6 single 1.092 0.020
LG8 H6C2 C6 single 1.092 0.020
LG8 HBI1 CBI single 1.059 0.020
LG8 HBI2 CBI single 1.059 0.020
LG8 HBI3 CBI single 1.059 0.020
LG8 HBJ1 CBJ single 1.059 0.020
LG8 HBJ2 CBJ single 1.059 0.020
LG8 HBJ3 CBJ single 1.059 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
LG8 OAB CAC NAD 108.000 3.000
LG8 OAB CAC CAG 108.000 3.000
LG8 NAD CAC CAG 108.000 3.000
LG8 CAC NAD HAD 126.000 3.000
LG8 CAC NAD CAE 108.000 3.000
LG8 HAD NAD CAE 126.000 3.000
LG8 NAD CAE OAF 108.000 3.000
LG8 NAD CAE CAH 108.000 3.000
LG8 OAF CAE CAH 108.000 3.000
LG8 CAC CAG CAL 108.000 3.000
LG8 CAC CAG CAH 108.000 3.000
LG8 CAL CAG CAH 108.000 3.000
LG8 CAG CAL CAK 108.000 3.000
LG8 CAG CAL CAU 108.000 3.000
LG8 CAK CAL CAU 108.000 3.000
LG8 CAL CAK CAS 108.000 3.000
LG8 CAL CAK CAJ 126.000 3.000
LG8 CAS CAK CAJ 120.000 3.000
LG8 CAK CAS CAR 120.000 3.000
LG8 CAK CAS NAT 108.000 3.000
LG8 CAR CAS NAT 132.000 3.000
LG8 CAS CAR HAR 120.000 3.000
LG8 CAS CAR CAQ 120.000 3.000
LG8 HAR CAR CAQ 120.000 3.000
LG8 CAR CAQ HAQ 120.000 3.000
LG8 CAR CAQ CAI 120.000 3.000
LG8 HAQ CAQ CAI 120.000 3.000
LG8 CAQ CAI HAI 120.000 3.000
LG8 CAQ CAI CAJ 120.000 3.000
LG8 HAI CAI CAJ 120.000 3.000
LG8 CAI CAJ HAJ 120.000 3.000
LG8 CAI CAJ CAK 120.000 3.000
LG8 HAJ CAJ CAK 120.000 3.000
LG8 CAS NAT CBA 126.000 3.000
LG8 CAS NAT CAU 108.000 3.000
LG8 CBA NAT CAU 126.000 3.000
LG8 NAT CBA HBA3 109.470 3.000
LG8 NAT CBA HBA2 109.470 3.000
LG8 NAT CBA HBA1 109.470 3.000
LG8 HBA3 CBA HBA2 109.470 3.000
LG8 HBA3 CBA HBA1 109.470 3.000
LG8 HBA2 CBA HBA1 109.470 3.000
LG8 NAT CAU HAU 126.000 3.000
LG8 NAT CAU CAL 108.000 3.000
LG8 HAU CAU CAL 126.000 3.000
LG8 CAG CAH CAM 108.000 3.000
LG8 CAG CAH CAE 108.000 3.000
LG8 CAM CAH CAE 108.000 3.000
LG8 CAH CAM CAN 108.000 3.000
LG8 CAH CAM CAV 108.000 3.000
LG8 CAN CAM CAV 108.000 3.000
LG8 CAM CAN CAO 126.000 3.000
LG8 CAM CAN CAX 108.000 3.000
LG8 CAO CAN CAX 120.000 3.000
LG8 CAN CAO HAO 120.000 3.000
LG8 CAN CAO CAP 120.000 3.000
LG8 HAO CAO CAP 120.000 3.000
LG8 CAO CAP HAP 120.000 3.000
LG8 CAO CAP CAZ 120.000 3.000
LG8 HAP CAP CAZ 120.000 3.000
LG8 CAP CAZ HAZ 120.000 3.000
LG8 CAP CAZ CAY 120.000 3.000
LG8 HAZ CAZ CAY 120.000 3.000
LG8 CAZ CAY HAY 120.000 3.000
LG8 CAZ CAY CAX 120.000 3.000
LG8 HAY CAY CAX 120.000 3.000
LG8 CAN CAX NAW 108.000 3.000
LG8 CAN CAX CAY 120.000 3.000
LG8 NAW CAX CAY 132.000 3.000
LG8 CAX NAW CBB 126.000 3.000
LG8 CAX NAW CAV 108.000 3.000
LG8 CBB NAW CAV 126.000 3.000
LG8 NAW CBB HBB2 109.500 3.000
LG8 NAW CBB HBB1 109.500 3.000
LG8 NAW CBB CBD 109.500 3.000
LG8 HBB2 CBB HBB1 107.900 3.000
LG8 HBB2 CBB CBD 109.470 3.000
LG8 HBB1 CBB CBD 109.470 3.000
LG8 CAM CAV C6 126.000 3.000
LG8 CAM CAV NAW 108.000 3.000
LG8 C6 CAV NAW 126.000 3.000
LG8 CAV C6 H6C1 109.470 3.000
LG8 CAV C6 H6C2 109.470 3.000
LG8 CAV C6 CBF 109.470 3.000
LG8 H6C1 C6 H6C2 107.900 3.000
LG8 H6C1 C6 CBF 109.470 3.000
LG8 H6C2 C6 CBF 109.470 3.000
LG8 C6 CBF HBF 108.340 3.000
LG8 C6 CBF CBD 109.470 3.000
LG8 C6 CBF CBG 109.470 3.000
LG8 HBF CBF CBD 108.340 3.000
LG8 HBF CBF CBG 108.340 3.000
LG8 CBD CBF CBG 109.470 3.000
LG8 CBF CBD HBD2 109.470 3.000
LG8 CBF CBD HBD1 109.470 3.000
LG8 CBF CBD CBB 111.000 3.000
LG8 HBD2 CBD HBD1 107.900 3.000
LG8 HBD2 CBD CBB 109.470 3.000
LG8 HBD1 CBD CBB 109.470 3.000
LG8 CBF CBG HBG1 109.470 3.000
LG8 CBF CBG HBG2 109.470 3.000
LG8 CBF CBG NBH 109.500 3.000
LG8 HBG1 CBG HBG2 107.900 3.000
LG8 HBG1 CBG NBH 109.470 3.000
LG8 HBG2 CBG NBH 109.470 3.000
LG8 CBG NBH CBI 109.470 3.000
LG8 CBG NBH CBJ 109.470 3.000
LG8 CBI NBH CBJ 109.470 3.000
LG8 NBH CBI HBI3 109.470 3.000
LG8 NBH CBI HBI2 109.470 3.000
LG8 NBH CBI HBI1 109.470 3.000
LG8 HBI3 CBI HBI2 109.470 3.000
LG8 HBI3 CBI HBI1 109.470 3.000
LG8 HBI2 CBI HBI1 109.470 3.000
LG8 NBH CBJ HBJ3 109.470 3.000
LG8 NBH CBJ HBJ2 109.470 3.000
LG8 NBH CBJ HBJ1 109.470 3.000
LG8 HBJ3 CBJ HBJ2 109.470 3.000
LG8 HBJ3 CBJ HBJ1 109.470 3.000
LG8 HBJ2 CBJ HBJ1 109.470 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
LG8 CONST_1 OAB CAC NAD CAE 180.000 0.000 0
LG8 CONST_2 CAC NAD CAE OAF 180.000 0.000 0
LG8 CONST_3 OAB CAC CAG CAH 180.000 0.000 0
LG8 CONST_4 CAC CAG CAL CAK 0.000 0.000 0
LG8 CONST_5 CAG CAL CAU NAT 180.000 0.000 0
LG8 CONST_6 CAG CAL CAK CAS 180.000 0.000 0
LG8 CONST_7 CAL CAK CAJ CAI 180.000 0.000 0
LG8 CONST_8 CAL CAK CAS NAT 0.000 0.000 0
LG8 CONST_9 CAK CAS CAR CAQ 0.000 0.000 0
LG8 CONST_10 CAS CAR CAQ CAI 0.000 0.000 0
LG8 CONST_11 CAR CAQ CAI CAJ 0.000 0.000 0
LG8 CONST_12 CAQ CAI CAJ CAK 0.000 0.000 0
LG8 CONST_13 CAK CAS NAT CAU 0.000 0.000 0
LG8 var_1 CAS NAT CBA HBA1 -171.062 20.000 1
LG8 CONST_14 CAS NAT CAU CAL 0.000 0.000 0
LG8 CONST_15 CAC CAG CAH CAM 180.000 0.000 0
LG8 CONST_16 CAG CAH CAE NAD 0.000 0.000 0
LG8 CONST_17 CAG CAH CAM CAV 0.000 0.000 0
LG8 CONST_18 CAH CAM CAN CAX 180.000 0.000 0
LG8 CONST_19 CAM CAN CAO CAP 180.000 0.000 0
LG8 CONST_20 CAN CAO CAP CAZ 0.000 0.000 0
LG8 CONST_21 CAO CAP CAZ CAY 0.000 0.000 0
LG8 CONST_22 CAP CAZ CAY CAX 0.000 0.000 0
LG8 CONST_23 CAM CAN CAX NAW 0.000 0.000 0
LG8 CONST_24 CAN CAX CAY CAZ 0.000 0.000 0
LG8 CONST_25 CAN CAX NAW CBB 180.000 0.000 0
LG8 CONST_26 CAX NAW CAV CAM 0.000 0.000 0
LG8 var_2 CAX NAW CBB CBD 180.000 20.000 1
LG8 CONST_27 CAH CAM CAV C6 0.000 0.000 0
LG8 var_3 CAM CAV C6 CBF 150.000 20.000 2
LG8 var_4 CAV C6 CBF CBG 180.000 20.000 3
LG8 var_5 C6 CBF CBD CBB -60.000 20.000 3
LG8 var_6 CBF CBD CBB NAW 30.000 20.000 3
LG8 var_7 C6 CBF CBG NBH 179.640 20.000 3
LG8 var_8 CBF CBG NBH CBJ -59.980 20.000 1
LG8 var_9 CBG NBH CBI HBI1 -121.728 20.000 1
LG8 var_10 CBG NBH CBJ HBJ1 81.272 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
LG8 chir_01 CBF CBD CBG C6 negativ
LG8 chir_02 NBH CBG CBI CBJ 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
LG8 plan-1 NAW 0.020
LG8 plan-1 CBB 0.020
LG8 plan-1 CAV 0.020
LG8 plan-1 CAX 0.020
LG8 plan-1 CAM 0.020
LG8 plan-1 C6 0.020
LG8 plan-1 CAY 0.020
LG8 plan-1 CAN 0.020
LG8 plan-1 CAZ 0.020
LG8 plan-1 CAP 0.020
LG8 plan-1 CAO 0.020
LG8 plan-1 HAY 0.020
LG8 plan-1 HAZ 0.020
LG8 plan-1 HAP 0.020
LG8 plan-1 HAO 0.020
LG8 plan-1 CAH 0.020
LG8 plan-1 CAE 0.020
LG8 plan-1 CAG 0.020
LG8 plan-1 NAD 0.020
LG8 plan-1 CAC 0.020
LG8 plan-1 OAF 0.020
LG8 plan-1 HAD 0.020
LG8 plan-1 OAB 0.020
LG8 plan-1 CAL 0.020
LG8 plan-1 CAU 0.020
LG8 plan-1 CAK 0.020
LG8 plan-1 NAT 0.020
LG8 plan-1 HAU 0.020
LG8 plan-1 CAJ 0.020
LG8 plan-1 CAS 0.020
LG8 plan-1 CAI 0.020
LG8 plan-1 CAQ 0.020
LG8 plan-1 CAR 0.020
LG8 plan-1 HAJ 0.020
LG8 plan-1 HAI 0.020
LG8 plan-1 HAQ 0.020
LG8 plan-1 HAR 0.020
LG8 plan-1 CBA 0.020
# ------------------------------------------------------
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