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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
MTK MTK 'MONTELUKAST ' non-polymer 76 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTK
#
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
MTK OAD O OC -0.500 0.000 0.000 0.000
MTK CBD C C 0.000 -0.544 -0.025 -1.126
MTK OAC O OC -0.500 0.049 0.457 -2.117
MTK CBA C CH2 0.000 -1.912 -0.634 -1.290
MTK HBA1 H H 0.000 -1.836 -1.542 -1.892
MTK HBA2 H H 0.000 -2.570 0.079 -1.791
MTK CBO C CT 0.000 -2.485 -0.979 0.086
MTK CAY C CH2 0.000 -1.512 -1.504 1.145
MTK HAY1 H H 0.000 -0.423 -1.455 1.076
MTK HAY2 H H 0.000 -1.794 -2.086 2.024
MTK CAX C CH2 0.000 -2.081 -0.088 1.263
MTK HAX2 H H 0.000 -1.598 0.816 0.888
MTK HAX1 H H 0.000 -2.970 0.185 1.836
MTK CAZ C CH2 0.000 -3.904 -1.550 0.086
MTK HAZ1 H H 0.000 -4.342 -1.434 1.080
MTK HAZ2 H H 0.000 -3.869 -2.610 -0.173
MTK SBC S S2 0.000 -4.914 -0.661 -1.130
MTK CBM C CH1 0.000 -6.568 -1.358 -0.875
MTK HBM H H 0.000 -6.811 -1.341 0.197
MTK CAW C CH2 0.000 -6.598 -2.801 -1.382
MTK HAW1 H H 0.000 -5.789 -3.367 -0.915
MTK HAW2 H H 0.000 -6.466 -2.807 -2.466
MTK CAV C CH2 0.000 -7.942 -3.440 -1.026
MTK HAV1 H H 0.000 -8.740 -2.933 -1.572
MTK HAV2 H H 0.000 -8.117 -3.342 0.047
MTK CBH C CR6 0.000 -7.921 -4.898 -1.403
MTK CBJ C CR6 0.000 -7.788 -5.863 -0.422
MTK CBN C CT 0.000 -7.665 -5.457 1.023
MTK OAE O OH1 0.000 -7.418 -6.614 1.825
MTK HOAE H H 0.000 -6.596 -7.035 1.538
MTK CAB C CH3 0.000 -8.966 -4.790 1.478
MTK HAB3 H H 0.000 -8.798 -4.264 2.383
MTK HAB2 H H 0.000 -9.297 -4.113 0.734
MTK HAB1 H H 0.000 -9.708 -5.531 1.635
MTK CAA C CH3 0.000 -6.506 -4.471 1.179
MTK HAA3 H H 0.000 -6.363 -4.250 2.205
MTK HAA2 H H 0.000 -5.621 -4.900 0.785
MTK HAA1 H H 0.000 -6.727 -3.577 0.655
MTK CAP C CR16 0.000 -7.773 -7.202 -0.767
MTK HAP H H 0.000 -7.676 -7.958 0.002
MTK CAJ C CR16 0.000 -7.880 -7.575 -2.094
MTK HAJ H H 0.000 -7.865 -8.624 -2.365
MTK CAI C CR16 0.000 -8.008 -6.609 -3.075
MTK HAI H H 0.000 -8.092 -6.902 -4.114
MTK CAM C CR16 0.000 -8.027 -5.271 -2.730
MTK HAM H H 0.000 -8.126 -4.515 -3.499
MTK CBI C CR6 0.000 -7.581 -0.538 -1.632
MTK CAT C CR16 0.000 -8.608 0.084 -0.954
MTK HAT H H 0.000 -8.688 -0.015 0.122
MTK CAN C CR16 0.000 -7.479 -0.413 -3.006
MTK HAN H H 0.000 -6.669 -0.902 -3.533
MTK CAK C CR16 0.000 -8.407 0.334 -3.711
MTK HAK H H 0.000 -8.323 0.424 -4.786
MTK CAL C CR16 0.000 -9.439 0.962 -3.046
MTK HAL H H 0.000 -10.164 1.547 -3.599
MTK CBF C CR6 0.000 -9.546 0.844 -1.658
MTK CAG C C1 0.000 -10.646 1.513 -0.941
MTK HAG H H 0.000 -10.728 1.417 0.128
MTK CAH C C1 0.000 -11.546 2.243 -1.622
MTK HAH H H 0.000 -11.463 2.339 -2.691
MTK CBG C CR6 0.000 -12.645 2.910 -0.905
MTK CAQ C CR16 0.000 -13.579 3.671 -1.633
MTK HAQ H H 0.000 -13.485 3.762 -2.708
MTK NBB N NRD6 0.000 -12.733 2.782 0.408
MTK CBL C CR66 0.000 -13.715 3.371 1.096
MTK CBK C CR66 0.000 -14.686 4.150 0.419
MTK CAS C CR16 0.000 -14.601 4.293 -0.981
MTK HAS H H 0.000 -15.330 4.882 -1.524
MTK CAU C CR16 0.000 -13.803 3.230 2.493
MTK HAU H H 0.000 -13.070 2.637 3.027
MTK CBE C CR6 0.000 -14.813 3.842 3.171
MTK CLAF CL CL 0.000 -14.916 3.664 4.896
MTK CAO C CR16 0.000 -15.768 4.608 2.503
MTK HAO H H 0.000 -16.562 5.083 3.065
MTK CAR C CR16 0.000 -15.714 4.765 1.151
MTK HAR H H 0.000 -16.461 5.362 0.643
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
MTK OAD n/a CBD START
MTK CBD OAD CBA .
MTK OAC CBD . .
MTK CBA CBD CBO .
MTK HBA1 CBA . .
MTK HBA2 CBA . .
MTK CBO CBA CAZ .
MTK CAY CBO CAX .
MTK HAY1 CAY . .
MTK HAY2 CAY . .
MTK CAX CAY HAX1 .
MTK HAX2 CAX . .
MTK HAX1 CAX . .
MTK CAZ CBO SBC .
MTK HAZ1 CAZ . .
MTK HAZ2 CAZ . .
MTK SBC CAZ CBM .
MTK CBM SBC CBI .
MTK HBM CBM . .
MTK CAW CBM CAV .
MTK HAW1 CAW . .
MTK HAW2 CAW . .
MTK CAV CAW CBH .
MTK HAV1 CAV . .
MTK HAV2 CAV . .
MTK CBH CAV CBJ .
MTK CBJ CBH CAP .
MTK CBN CBJ CAA .
MTK OAE CBN HOAE .
MTK HOAE OAE . .
MTK CAB CBN HAB1 .
MTK HAB3 CAB . .
MTK HAB2 CAB . .
MTK HAB1 CAB . .
MTK CAA CBN HAA1 .
MTK HAA3 CAA . .
MTK HAA2 CAA . .
MTK HAA1 CAA . .
MTK CAP CBJ CAJ .
MTK HAP CAP . .
MTK CAJ CAP CAI .
MTK HAJ CAJ . .
MTK CAI CAJ CAM .
MTK HAI CAI . .
MTK CAM CAI HAM .
MTK HAM CAM . .
MTK CBI CBM CAN .
MTK CAT CBI HAT .
MTK HAT CAT . .
MTK CAN CBI CAK .
MTK HAN CAN . .
MTK CAK CAN CAL .
MTK HAK CAK . .
MTK CAL CAK CBF .
MTK HAL CAL . .
MTK CBF CAL CAG .
MTK CAG CBF CAH .
MTK HAG CAG . .
MTK CAH CAG CBG .
MTK HAH CAH . .
MTK CBG CAH NBB .
MTK CAQ CBG HAQ .
MTK HAQ CAQ . .
MTK NBB CBG CBL .
MTK CBL NBB CAU .
MTK CBK CBL CAS .
MTK CAS CBK HAS .
MTK HAS CAS . .
MTK CAU CBL CBE .
MTK HAU CAU . .
MTK CBE CAU CAO .
MTK CLAF CBE . .
MTK CAO CBE CAR .
MTK HAO CAO . .
MTK CAR CAO HAR .
MTK HAR CAR . END
MTK CAQ CAS . ADD
MTK CBK CAR . ADD
MTK CBF CAT . ADD
MTK CBO CAX . ADD
MTK CBH CAM . 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
MTK CAQ CAS single 1.390 0.020
MTK CAQ CBG double 1.390 0.020
MTK HAQ CAQ single 1.083 0.020
MTK CAS CBK double 1.390 0.020
MTK HAS CAS single 1.083 0.020
MTK CBK CAR single 1.390 0.020
MTK CBK CBL single 1.490 0.020
MTK CAR CAO double 1.390 0.020
MTK HAR CAR single 1.083 0.020
MTK CAO CBE single 1.390 0.020
MTK HAO CAO single 1.083 0.020
MTK CLAF CBE single 1.795 0.020
MTK CBE CAU double 1.390 0.020
MTK CAU CBL single 1.390 0.020
MTK HAU CAU single 1.083 0.020
MTK CBL NBB double 1.350 0.020
MTK NBB CBG single 1.350 0.020
MTK CBG CAH single 1.480 0.020
MTK CAH CAG double 1.330 0.020
MTK HAH CAH single 1.077 0.020
MTK CAG CBF single 1.480 0.020
MTK HAG CAG single 1.077 0.020
MTK CBF CAT double 1.390 0.020
MTK CBF CAL single 1.390 0.020
MTK CAT CBI single 1.390 0.020
MTK HAT CAT single 1.083 0.020
MTK CAL CAK double 1.390 0.020
MTK HAL CAL single 1.083 0.020
MTK CAK CAN single 1.390 0.020
MTK HAK CAK single 1.083 0.020
MTK CAN CBI double 1.390 0.020
MTK HAN CAN single 1.083 0.020
MTK CBI CBM single 1.480 0.020
MTK CAW CBM single 1.524 0.020
MTK CBM SBC single 1.765 0.020
MTK HBM CBM single 1.099 0.020
MTK SBC CAZ single 1.762 0.020
MTK CAZ CBO single 1.524 0.020
MTK HAZ1 CAZ single 1.092 0.020
MTK HAZ2 CAZ single 1.092 0.020
MTK CAY CBO single 1.524 0.020
MTK CBO CAX single 1.524 0.020
MTK CBO CBA single 1.524 0.020
MTK CAX CAY single 1.524 0.020
MTK HAX1 CAX single 1.092 0.020
MTK HAX2 CAX single 1.092 0.020
MTK HAY1 CAY single 1.092 0.020
MTK HAY2 CAY single 1.092 0.020
MTK CBA CBD single 1.510 0.020
MTK HBA1 CBA single 1.092 0.020
MTK HBA2 CBA single 1.092 0.020
MTK CBD OAD deloc 1.250 0.020
MTK OAC CBD deloc 1.250 0.020
MTK CAV CAW single 1.524 0.020
MTK HAW1 CAW single 1.092 0.020
MTK HAW2 CAW single 1.092 0.020
MTK CBH CAV single 1.511 0.020
MTK HAV1 CAV single 1.092 0.020
MTK HAV2 CAV single 1.092 0.020
MTK CBJ CBH double 1.487 0.020
MTK CBH CAM single 1.390 0.020
MTK CAM CAI double 1.390 0.020
MTK HAM CAM single 1.083 0.020
MTK CAI CAJ single 1.390 0.020
MTK HAI CAI single 1.083 0.020
MTK CAJ CAP double 1.390 0.020
MTK HAJ CAJ single 1.083 0.020
MTK CAP CBJ single 1.390 0.020
MTK HAP CAP single 1.083 0.020
MTK CBN CBJ single 1.500 0.020
MTK OAE CBN single 1.432 0.020
MTK CAA CBN single 1.524 0.020
MTK CAB CBN single 1.524 0.020
MTK HAA1 CAA single 1.059 0.020
MTK HAA2 CAA single 1.059 0.020
MTK HAA3 CAA single 1.059 0.020
MTK HAB1 CAB single 1.059 0.020
MTK HAB2 CAB single 1.059 0.020
MTK HAB3 CAB single 1.059 0.020
MTK HOAE OAE 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
MTK OAD CBD OAC 123.000 3.000
MTK OAD CBD CBA 118.500 3.000
MTK OAC CBD CBA 118.500 3.000
MTK CBD CBA HBA1 109.470 3.000
MTK CBD CBA HBA2 109.470 3.000
MTK CBD CBA CBO 109.470 3.000
MTK HBA1 CBA HBA2 107.900 3.000
MTK HBA1 CBA CBO 109.470 3.000
MTK HBA2 CBA CBO 109.470 3.000
MTK CBA CBO CAY 111.000 3.000
MTK CBA CBO CAZ 111.000 3.000
MTK CBA CBO CAX 111.000 3.000
MTK CAY CBO CAZ 111.000 3.000
MTK CAY CBO CAX 60.000 3.000
MTK CAZ CBO CAX 111.000 3.000
MTK CBO CAY HAY1 109.470 3.000
MTK CBO CAY HAY2 109.470 3.000
MTK CBO CAY CAX 60.000 3.000
MTK HAY1 CAY HAY2 107.900 3.000
MTK HAY1 CAY CAX 109.470 3.000
MTK HAY2 CAY CAX 109.470 3.000
MTK CAY CAX HAX2 109.470 3.000
MTK CAY CAX HAX1 109.470 3.000
MTK CAY CAX CBO 60.000 3.000
MTK HAX2 CAX HAX1 107.900 3.000
MTK HAX2 CAX CBO 109.470 3.000
MTK HAX1 CAX CBO 109.470 3.000
MTK CBO CAZ HAZ1 109.470 3.000
MTK CBO CAZ HAZ2 109.470 3.000
MTK CBO CAZ SBC 109.500 3.000
MTK HAZ1 CAZ HAZ2 107.900 3.000
MTK HAZ1 CAZ SBC 109.500 3.000
MTK HAZ2 CAZ SBC 109.500 3.000
MTK CAZ SBC CBM 103.000 3.000
MTK SBC CBM HBM 109.500 3.000
MTK SBC CBM CAW 109.500 3.000
MTK SBC CBM CBI 109.500 3.000
MTK HBM CBM CAW 108.340 3.000
MTK HBM CBM CBI 109.470 3.000
MTK CAW CBM CBI 109.470 3.000
MTK CBM CAW HAW1 109.470 3.000
MTK CBM CAW HAW2 109.470 3.000
MTK CBM CAW CAV 111.000 3.000
MTK HAW1 CAW HAW2 107.900 3.000
MTK HAW1 CAW CAV 109.470 3.000
MTK HAW2 CAW CAV 109.470 3.000
MTK CAW CAV HAV1 109.470 3.000
MTK CAW CAV HAV2 109.470 3.000
MTK CAW CAV CBH 109.470 3.000
MTK HAV1 CAV HAV2 107.900 3.000
MTK HAV1 CAV CBH 109.470 3.000
MTK HAV2 CAV CBH 109.470 3.000
MTK CAV CBH CBJ 120.000 3.000
MTK CAV CBH CAM 120.000 3.000
MTK CBJ CBH CAM 120.000 3.000
MTK CBH CBJ CBN 120.000 3.000
MTK CBH CBJ CAP 120.000 3.000
MTK CBN CBJ CAP 120.000 3.000
MTK CBJ CBN OAE 109.500 3.000
MTK CBJ CBN CAB 109.500 3.000
MTK CBJ CBN CAA 109.500 3.000
MTK OAE CBN CAB 109.470 3.000
MTK OAE CBN CAA 109.470 3.000
MTK CAB CBN CAA 111.000 3.000
MTK CBN OAE HOAE 109.470 3.000
MTK CBN CAB HAB3 109.470 3.000
MTK CBN CAB HAB2 109.470 3.000
MTK CBN CAB HAB1 109.470 3.000
MTK HAB3 CAB HAB2 109.470 3.000
MTK HAB3 CAB HAB1 109.470 3.000
MTK HAB2 CAB HAB1 109.470 3.000
MTK CBN CAA HAA3 109.470 3.000
MTK CBN CAA HAA2 109.470 3.000
MTK CBN CAA HAA1 109.470 3.000
MTK HAA3 CAA HAA2 109.470 3.000
MTK HAA3 CAA HAA1 109.470 3.000
MTK HAA2 CAA HAA1 109.470 3.000
MTK CBJ CAP HAP 120.000 3.000
MTK CBJ CAP CAJ 120.000 3.000
MTK HAP CAP CAJ 120.000 3.000
MTK CAP CAJ HAJ 120.000 3.000
MTK CAP CAJ CAI 120.000 3.000
MTK HAJ CAJ CAI 120.000 3.000
MTK CAJ CAI HAI 120.000 3.000
MTK CAJ CAI CAM 120.000 3.000
MTK HAI CAI CAM 120.000 3.000
MTK CAI CAM HAM 120.000 3.000
MTK CAI CAM CBH 120.000 3.000
MTK HAM CAM CBH 120.000 3.000
MTK CBM CBI CAT 120.000 3.000
MTK CBM CBI CAN 120.000 3.000
MTK CAT CBI CAN 120.000 3.000
MTK CBI CAT HAT 120.000 3.000
MTK CBI CAT CBF 120.000 3.000
MTK HAT CAT CBF 120.000 3.000
MTK CBI CAN HAN 120.000 3.000
MTK CBI CAN CAK 120.000 3.000
MTK HAN CAN CAK 120.000 3.000
MTK CAN CAK HAK 120.000 3.000
MTK CAN CAK CAL 120.000 3.000
MTK HAK CAK CAL 120.000 3.000
MTK CAK CAL HAL 120.000 3.000
MTK CAK CAL CBF 120.000 3.000
MTK HAL CAL CBF 120.000 3.000
MTK CAL CBF CAG 120.000 3.000
MTK CAL CBF CAT 120.000 3.000
MTK CAG CBF CAT 120.000 3.000
MTK CBF CAG HAG 120.000 3.000
MTK CBF CAG CAH 120.000 3.000
MTK HAG CAG CAH 120.000 3.000
MTK CAG CAH HAH 120.000 3.000
MTK CAG CAH CBG 120.000 3.000
MTK HAH CAH CBG 120.000 3.000
MTK CAH CBG CAQ 120.000 3.000
MTK CAH CBG NBB 120.000 3.000
MTK CAQ CBG NBB 120.000 3.000
MTK CBG CAQ HAQ 120.000 3.000
MTK CBG CAQ CAS 120.000 3.000
MTK HAQ CAQ CAS 120.000 3.000
MTK CBG NBB CBL 120.000 3.000
MTK NBB CBL CBK 120.000 3.000
MTK NBB CBL CAU 120.000 3.000
MTK CBK CBL CAU 120.000 3.000
MTK CBL CBK CAS 120.000 3.000
MTK CBL CBK CAR 120.000 3.000
MTK CAS CBK CAR 120.000 3.000
MTK CBK CAS HAS 120.000 3.000
MTK CBK CAS CAQ 120.000 3.000
MTK HAS CAS CAQ 120.000 3.000
MTK CBL CAU HAU 120.000 3.000
MTK CBL CAU CBE 120.000 3.000
MTK HAU CAU CBE 120.000 3.000
MTK CAU CBE CLAF 120.000 3.000
MTK CAU CBE CAO 120.000 3.000
MTK CLAF CBE CAO 120.000 3.000
MTK CBE CAO HAO 120.000 3.000
MTK CBE CAO CAR 120.000 3.000
MTK HAO CAO CAR 120.000 3.000
MTK CAO CAR HAR 120.000 3.000
MTK CAO CAR CBK 120.000 3.000
MTK HAR CAR CBK 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
MTK var_1 OAD CBD CBA CBO 7.270 20.000 3
MTK var_2 CBD CBA CBO CAZ 177.286 20.000 1
MTK var_3 CBA CBO CAX CAY -107.485 20.000 1
MTK var_4 CBA CBO CAY CAX 107.487 20.000 1
MTK var_5 CBA CBO CAZ SBC -40.196 20.000 1
MTK var_6 CBO CAZ SBC CBM -174.844 20.000 1
MTK var_7 CAZ SBC CBM CBI 169.335 20.000 1
MTK var_8 SBC CBM CAW CAV 173.723 20.000 3
MTK var_9 CBM CAW CAV CBH -174.427 20.000 3
MTK var_10 CAW CAV CBH CBJ 104.552 20.000 2
MTK CONST_1 CAV CBH CAM CAI 180.000 0.000 0
MTK CONST_2 CAV CBH CBJ CAP 180.000 0.000 0
MTK var_11 CBH CBJ CBN CAA -54.731 20.000 1
MTK var_12 CBJ CBN OAE HOAE 59.944 20.000 1
MTK var_13 CBJ CBN CAB HAB1 75.977 20.000 1
MTK var_14 CBJ CBN CAA HAA1 64.989 20.000 1
MTK CONST_3 CBH CBJ CAP CAJ 0.000 0.000 0
MTK CONST_4 CBJ CAP CAJ CAI 0.000 0.000 0
MTK CONST_5 CAP CAJ CAI CAM 0.000 0.000 0
MTK CONST_6 CAJ CAI CAM CBH 0.000 0.000 0
MTK var_15 SBC CBM CBI CAN 60.024 20.000 1
MTK CONST_7 CBM CBI CAT CBF 180.000 0.000 0
MTK CONST_8 CBM CBI CAN CAK 180.000 0.000 0
MTK CONST_9 CBI CAN CAK CAL 0.000 0.000 0
MTK CONST_10 CAN CAK CAL CBF 0.000 0.000 0
MTK CONST_11 CAK CAL CBF CAG 180.000 0.000 0
MTK CONST_12 CAL CBF CAT CBI 0.000 0.000 0
MTK var_16 CAL CBF CAG CAH -0.239 20.000 1
MTK CONST_13 CBF CAG CAH CBG 179.957 0.000 0
MTK var_17 CAG CAH CBG NBB 0.020 20.000 1
MTK CONST_14 CAH CBG CAQ CAS 180.000 0.000 0
MTK CONST_15 CBG CAQ CAS CBK 0.000 0.000 0
MTK CONST_16 CAH CBG NBB CBL 180.000 0.000 0
MTK CONST_17 CBG NBB CBL CAU 180.000 0.000 0
MTK CONST_18 NBB CBL CBK CAS 0.000 0.000 0
MTK CONST_19 CBL CBK CAR CAO 0.000 0.000 0
MTK CONST_20 CBL CBK CAS CAQ 0.000 0.000 0
MTK CONST_21 NBB CBL CAU CBE 180.000 0.000 0
MTK CONST_22 CBL CAU CBE CAO 0.000 0.000 0
MTK CONST_23 CAU CBE CAO CAR 0.000 0.000 0
MTK CONST_24 CBE CAO CAR CBK 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
MTK chir_01 CBM CBI SBC CAW positiv
MTK chir_02 CBO CAZ CAX CAY negativ
MTK chir_03 CBN CBJ CAA CAB 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
MTK plan-1 CAQ 0.020
MTK plan-1 CAS 0.020
MTK plan-1 CBG 0.020
MTK plan-1 HAQ 0.020
MTK plan-1 NBB 0.020
MTK plan-1 CBK 0.020
MTK plan-1 HAS 0.020
MTK plan-1 CAR 0.020
MTK plan-1 CBL 0.020
MTK plan-1 CAO 0.020
MTK plan-1 CBE 0.020
MTK plan-1 CAU 0.020
MTK plan-1 HAR 0.020
MTK plan-1 HAO 0.020
MTK plan-1 CLAF 0.020
MTK plan-1 HAU 0.020
MTK plan-1 CAH 0.020
MTK plan-1 HAH 0.020
MTK plan-2 CAH 0.020
MTK plan-2 CBG 0.020
MTK plan-2 CAG 0.020
MTK plan-2 HAH 0.020
MTK plan-2 CBF 0.020
MTK plan-2 HAG 0.020
MTK plan-3 CBF 0.020
MTK plan-3 CAG 0.020
MTK plan-3 CAT 0.020
MTK plan-3 CAL 0.020
MTK plan-3 CAK 0.020
MTK plan-3 CAN 0.020
MTK plan-3 CBI 0.020
MTK plan-3 HAT 0.020
MTK plan-3 HAL 0.020
MTK plan-3 HAK 0.020
MTK plan-3 HAN 0.020
MTK plan-3 CBM 0.020
MTK plan-3 HAG 0.020
MTK plan-4 CBD 0.020
MTK plan-4 CBA 0.020
MTK plan-4 OAC 0.020
MTK plan-4 OAD 0.020
MTK plan-5 CBH 0.020
MTK plan-5 CAV 0.020
MTK plan-5 CAM 0.020
MTK plan-5 CBJ 0.020
MTK plan-5 CAI 0.020
MTK plan-5 CAJ 0.020
MTK plan-5 CAP 0.020
MTK plan-5 HAM 0.020
MTK plan-5 HAI 0.020
MTK plan-5 HAJ 0.020
MTK plan-5 HAP 0.020
MTK plan-5 CBN 0.020
# ------------------------------------------------------
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