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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
X6D X6D '6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZ' non-polymer 67 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X6D
#
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
X6D CL CL CL 0.000 0.000 0.000 0.000
X6D CAZ C CR6 0.000 -1.482 -0.782 -0.454
X6D CAC C CR16 0.000 -2.546 -0.032 -0.918
X6D HAC H H 0.000 -2.455 1.044 -1.000
X6D CAE C CR16 0.000 -3.726 -0.654 -1.278
X6D HAE H H 0.000 -4.560 -0.066 -1.640
X6D CAD C CR16 0.000 -1.598 -2.156 -0.349
X6D HAD H H 0.000 -0.764 -2.745 0.011
X6D CAF C CR16 0.000 -2.780 -2.778 -0.706
X6D HAF H H 0.000 -2.874 -3.854 -0.618
X6D CBA C CR6 0.000 -3.842 -2.028 -1.175
X6D CAU C CH2 0.000 -5.129 -2.707 -1.567
X6D HAU1 H H 0.000 -5.966 -2.029 -1.390
X6D HAU2 H H 0.000 -5.261 -3.611 -0.968
X6D NBJ N NT 0.000 -5.079 -3.065 -2.991
X6D CAP C CH2 0.000 -6.206 -3.934 -3.356
X6D HAP1 H H 0.000 -6.213 -4.813 -2.708
X6D HAP2 H H 0.000 -6.101 -4.250 -4.396
X6D CAR C CH2 0.000 -7.518 -3.163 -3.185
X6D HAR2 H H 0.000 -7.636 -2.872 -2.140
X6D HAR1 H H 0.000 -8.355 -3.798 -3.482
X6D CAQ C CH2 0.000 -5.050 -1.863 -3.836
X6D HAQ1 H H 0.000 -4.931 -2.155 -4.881
X6D HAQ2 H H 0.000 -4.212 -1.229 -3.539
X6D CAS C CH2 0.000 -6.361 -1.092 -3.666
X6D HAS1 H H 0.000 -6.353 -0.213 -4.314
X6D HAS2 H H 0.000 -6.465 -0.775 -2.626
X6D NBK N NT 0.000 -7.488 -1.961 -4.030
X6D CBF C CR6 0.000 -8.694 -1.270 -3.957
X6D CBC C CR6 0.000 -9.487 -1.093 -5.085
X6D BR BR BR 0.000 -8.940 -1.789 -6.756
X6D CAK C CR16 0.000 -10.678 -0.396 -4.977
X6D HAK H H 0.000 -11.291 -0.254 -5.859
X6D NAV N NRD6 0.000 -11.082 0.100 -3.824
X6D CBG C CR56 0.000 -10.371 -0.043 -2.715
X6D NAX N NR15 0.000 -10.554 0.363 -1.410
X6D HAX H H 0.000 -11.362 0.905 -1.041
X6D CBH C CR56 0.000 -9.149 -0.735 -2.737
X6D NAW N NRD5 0.000 -8.651 -0.722 -1.479
X6D CBE C CR5 0.000 -9.475 -0.080 -0.690
X6D CBD C CR6 0.000 -9.270 0.141 0.759
X6D CAI C CR16 0.000 -8.128 -0.357 1.388
X6D HAI H H 0.000 -7.390 -0.907 0.817
X6D CAG C CR16 0.000 -7.943 -0.147 2.739
X6D HAG H H 0.000 -7.057 -0.533 3.229
X6D CAJ C CR16 0.000 -10.219 0.844 1.501
X6D HAJ H H 0.000 -11.109 1.230 1.018
X6D CAH C CR16 0.000 -10.021 1.047 2.851
X6D HAH H H 0.000 -10.757 1.592 3.429
X6D CBB C CR6 0.000 -8.885 0.555 3.469
X6D CAT C CH2 0.000 -8.676 0.780 4.945
X6D HAT1 H H 0.000 -8.103 -0.052 5.361
X6D HAT2 H H 0.000 -9.645 0.839 5.444
X6D NBI N NT 0.000 -7.940 2.034 5.149
X6D CAN C CH2 0.000 -7.510 2.170 6.548
X6D HAN2 H H 0.000 -6.892 1.313 6.826
X6D HAN1 H H 0.000 -8.387 2.210 7.198
X6D CAO C CH2 0.000 -8.747 3.192 4.737
X6D HAO1 H H 0.000 -9.645 3.251 5.356
X6D HAO2 H H 0.000 -9.036 3.083 3.690
X6D CAM C CH2 0.000 -7.922 4.469 4.911
X6D HAM1 H H 0.000 -8.535 5.337 4.658
X6D HAM2 H H 0.000 -7.053 4.435 4.251
X6D OAY O O2 0.000 -7.488 4.570 6.270
X6D CAL C CH2 0.000 -6.698 3.459 6.704
X6D HAL2 H H 0.000 -6.423 3.593 7.752
X6D HAL1 H H 0.000 -5.792 3.395 6.097
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
X6D CL n/a CAZ START
X6D CAZ CL CAD .
X6D CAC CAZ CAE .
X6D HAC CAC . .
X6D CAE CAC HAE .
X6D HAE CAE . .
X6D CAD CAZ CAF .
X6D HAD CAD . .
X6D CAF CAD CBA .
X6D HAF CAF . .
X6D CBA CAF CAU .
X6D CAU CBA NBJ .
X6D HAU1 CAU . .
X6D HAU2 CAU . .
X6D NBJ CAU CAQ .
X6D CAP NBJ CAR .
X6D HAP1 CAP . .
X6D HAP2 CAP . .
X6D CAR CAP HAR1 .
X6D HAR2 CAR . .
X6D HAR1 CAR . .
X6D CAQ NBJ CAS .
X6D HAQ1 CAQ . .
X6D HAQ2 CAQ . .
X6D CAS CAQ NBK .
X6D HAS1 CAS . .
X6D HAS2 CAS . .
X6D NBK CAS CBF .
X6D CBF NBK CBH .
X6D CBC CBF CAK .
X6D BR CBC . .
X6D CAK CBC NAV .
X6D HAK CAK . .
X6D NAV CAK CBG .
X6D CBG NAV NAX .
X6D NAX CBG HAX .
X6D HAX NAX . .
X6D CBH CBF NAW .
X6D NAW CBH CBE .
X6D CBE NAW CBD .
X6D CBD CBE CAJ .
X6D CAI CBD CAG .
X6D HAI CAI . .
X6D CAG CAI HAG .
X6D HAG CAG . .
X6D CAJ CBD CAH .
X6D HAJ CAJ . .
X6D CAH CAJ CBB .
X6D HAH CAH . .
X6D CBB CAH CAT .
X6D CAT CBB NBI .
X6D HAT1 CAT . .
X6D HAT2 CAT . .
X6D NBI CAT CAO .
X6D CAN NBI HAN1 .
X6D HAN2 CAN . .
X6D HAN1 CAN . .
X6D CAO NBI CAM .
X6D HAO1 CAO . .
X6D HAO2 CAO . .
X6D CAM CAO OAY .
X6D HAM1 CAM . .
X6D HAM2 CAM . .
X6D OAY CAM CAL .
X6D CAL OAY HAL1 .
X6D HAL2 CAL . .
X6D HAL1 CAL . END
X6D CAN CAL . ADD
X6D CBB CAG . ADD
X6D CBE NAX . ADD
X6D CBH CBG . ADD
X6D NBK CAR . ADD
X6D CBA CAE . 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
X6D CAN CAL single 1.524 0.020
X6D CAN NBI single 1.469 0.020
X6D CAL OAY single 1.426 0.020
X6D OAY CAM single 1.426 0.020
X6D CAM CAO single 1.524 0.020
X6D CAO NBI single 1.469 0.020
X6D NBI CAT single 1.469 0.020
X6D CAT CBB single 1.511 0.020
X6D CBB CAG single 1.390 0.020
X6D CBB CAH double 1.390 0.020
X6D CAG CAI double 1.390 0.020
X6D CAI CBD single 1.390 0.020
X6D CAH CAJ single 1.390 0.020
X6D CAJ CBD double 1.390 0.020
X6D CBD CBE single 1.490 0.020
X6D CBE NAX single 1.340 0.020
X6D CBE NAW double 1.350 0.020
X6D NAX CBG single 1.340 0.020
X6D NAW CBH single 1.350 0.020
X6D CBH CBG single 1.490 0.020
X6D CBH CBF double 1.490 0.020
X6D CBG NAV double 1.355 0.020
X6D NAV CAK single 1.337 0.020
X6D CAK CBC double 1.390 0.020
X6D BR CBC single 1.890 0.020
X6D CBC CBF single 1.487 0.020
X6D CBF NBK single 1.405 0.020
X6D NBK CAR single 1.469 0.020
X6D NBK CAS single 1.469 0.020
X6D CAR CAP single 1.524 0.020
X6D CAP NBJ single 1.469 0.020
X6D CAS CAQ single 1.524 0.020
X6D CAQ NBJ single 1.469 0.020
X6D NBJ CAU single 1.469 0.020
X6D CAU CBA single 1.511 0.020
X6D CBA CAE single 1.390 0.020
X6D CBA CAF double 1.390 0.020
X6D CAE CAC double 1.390 0.020
X6D CAC CAZ single 1.390 0.020
X6D CAZ CL single 1.795 0.020
X6D CAD CAZ double 1.390 0.020
X6D CAF CAD single 1.390 0.020
X6D HAN1 CAN single 1.092 0.020
X6D HAN2 CAN single 1.092 0.020
X6D HAL1 CAL single 1.092 0.020
X6D HAL2 CAL single 1.092 0.020
X6D HAM1 CAM single 1.092 0.020
X6D HAM2 CAM single 1.092 0.020
X6D HAO1 CAO single 1.092 0.020
X6D HAO2 CAO single 1.092 0.020
X6D HAT1 CAT single 1.092 0.020
X6D HAT2 CAT single 1.092 0.020
X6D HAG CAG single 1.083 0.020
X6D HAH CAH single 1.083 0.020
X6D HAI CAI single 1.083 0.020
X6D HAJ CAJ single 1.083 0.020
X6D HAX NAX single 1.040 0.020
X6D HAK CAK single 1.083 0.020
X6D HAR1 CAR single 1.092 0.020
X6D HAR2 CAR single 1.092 0.020
X6D HAS1 CAS single 1.092 0.020
X6D HAS2 CAS single 1.092 0.020
X6D HAP1 CAP single 1.092 0.020
X6D HAP2 CAP single 1.092 0.020
X6D HAQ1 CAQ single 1.092 0.020
X6D HAQ2 CAQ single 1.092 0.020
X6D HAU1 CAU single 1.092 0.020
X6D HAU2 CAU single 1.092 0.020
X6D HAE CAE single 1.083 0.020
X6D HAF CAF single 1.083 0.020
X6D HAC CAC single 1.083 0.020
X6D HAD CAD single 1.083 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
X6D CL CAZ CAC 120.000 3.000
X6D CL CAZ CAD 120.000 3.000
X6D CAC CAZ CAD 120.000 3.000
X6D CAZ CAC HAC 120.000 3.000
X6D CAZ CAC CAE 120.000 3.000
X6D HAC CAC CAE 120.000 3.000
X6D CAC CAE HAE 120.000 3.000
X6D CAC CAE CBA 120.000 3.000
X6D HAE CAE CBA 120.000 3.000
X6D CAZ CAD HAD 120.000 3.000
X6D CAZ CAD CAF 120.000 3.000
X6D HAD CAD CAF 120.000 3.000
X6D CAD CAF HAF 120.000 3.000
X6D CAD CAF CBA 120.000 3.000
X6D HAF CAF CBA 120.000 3.000
X6D CAF CBA CAU 120.000 3.000
X6D CAF CBA CAE 120.000 3.000
X6D CAU CBA CAE 120.000 3.000
X6D CBA CAU HAU1 109.470 3.000
X6D CBA CAU HAU2 109.470 3.000
X6D CBA CAU NBJ 109.500 3.000
X6D HAU1 CAU HAU2 107.900 3.000
X6D HAU1 CAU NBJ 109.470 3.000
X6D HAU2 CAU NBJ 109.470 3.000
X6D CAU NBJ CAP 109.470 3.000
X6D CAU NBJ CAQ 109.470 3.000
X6D CAP NBJ CAQ 109.470 3.000
X6D NBJ CAP HAP1 109.470 3.000
X6D NBJ CAP HAP2 109.470 3.000
X6D NBJ CAP CAR 109.470 3.000
X6D HAP1 CAP HAP2 107.900 3.000
X6D HAP1 CAP CAR 109.470 3.000
X6D HAP2 CAP CAR 109.470 3.000
X6D CAP CAR HAR2 109.470 3.000
X6D CAP CAR HAR1 109.470 3.000
X6D CAP CAR NBK 109.470 3.000
X6D HAR2 CAR HAR1 107.900 3.000
X6D HAR2 CAR NBK 109.470 3.000
X6D HAR1 CAR NBK 109.470 3.000
X6D NBJ CAQ HAQ1 109.470 3.000
X6D NBJ CAQ HAQ2 109.470 3.000
X6D NBJ CAQ CAS 109.470 3.000
X6D HAQ1 CAQ HAQ2 107.900 3.000
X6D HAQ1 CAQ CAS 109.470 3.000
X6D HAQ2 CAQ CAS 109.470 3.000
X6D CAQ CAS HAS1 109.470 3.000
X6D CAQ CAS HAS2 109.470 3.000
X6D CAQ CAS NBK 109.470 3.000
X6D HAS1 CAS HAS2 107.900 3.000
X6D HAS1 CAS NBK 109.470 3.000
X6D HAS2 CAS NBK 109.470 3.000
X6D CAS NBK CBF 109.500 3.000
X6D CAS NBK CAR 109.470 3.000
X6D CBF NBK CAR 109.500 3.000
X6D NBK CBF CBC 120.000 3.000
X6D NBK CBF CBH 120.000 3.000
X6D CBC CBF CBH 120.000 3.000
X6D CBF CBC BR 120.000 3.000
X6D CBF CBC CAK 120.000 3.000
X6D BR CBC CAK 120.000 3.000
X6D CBC CAK HAK 120.000 3.000
X6D CBC CAK NAV 120.000 3.000
X6D HAK CAK NAV 120.000 3.000
X6D CAK NAV CBG 120.000 3.000
X6D NAV CBG NAX 132.000 3.000
X6D NAV CBG CBH 120.000 3.000
X6D NAX CBG CBH 108.000 3.000
X6D CBG NAX HAX 126.000 3.000
X6D CBG NAX CBE 108.000 3.000
X6D HAX NAX CBE 126.000 3.000
X6D CBF CBH NAW 132.000 3.000
X6D CBF CBH CBG 120.000 3.000
X6D NAW CBH CBG 108.000 3.000
X6D CBH NAW CBE 108.000 3.000
X6D NAW CBE CBD 126.000 3.000
X6D NAW CBE NAX 108.000 3.000
X6D CBD CBE NAX 108.000 3.000
X6D CBE CBD CAI 120.000 3.000
X6D CBE CBD CAJ 120.000 3.000
X6D CAI CBD CAJ 120.000 3.000
X6D CBD CAI HAI 120.000 3.000
X6D CBD CAI CAG 120.000 3.000
X6D HAI CAI CAG 120.000 3.000
X6D CAI CAG HAG 120.000 3.000
X6D CAI CAG CBB 120.000 3.000
X6D HAG CAG CBB 120.000 3.000
X6D CBD CAJ HAJ 120.000 3.000
X6D CBD CAJ CAH 120.000 3.000
X6D HAJ CAJ CAH 120.000 3.000
X6D CAJ CAH HAH 120.000 3.000
X6D CAJ CAH CBB 120.000 3.000
X6D HAH CAH CBB 120.000 3.000
X6D CAH CBB CAT 120.000 3.000
X6D CAH CBB CAG 120.000 3.000
X6D CAT CBB CAG 120.000 3.000
X6D CBB CAT HAT1 109.470 3.000
X6D CBB CAT HAT2 109.470 3.000
X6D CBB CAT NBI 109.500 3.000
X6D HAT1 CAT HAT2 107.900 3.000
X6D HAT1 CAT NBI 109.470 3.000
X6D HAT2 CAT NBI 109.470 3.000
X6D CAT NBI CAN 109.470 3.000
X6D CAT NBI CAO 109.470 3.000
X6D CAN NBI CAO 109.470 3.000
X6D NBI CAN HAN2 109.470 3.000
X6D NBI CAN HAN1 109.470 3.000
X6D NBI CAN CAL 109.470 3.000
X6D HAN2 CAN HAN1 107.900 3.000
X6D HAN2 CAN CAL 109.470 3.000
X6D HAN1 CAN CAL 109.470 3.000
X6D NBI CAO HAO1 109.470 3.000
X6D NBI CAO HAO2 109.470 3.000
X6D NBI CAO CAM 109.470 3.000
X6D HAO1 CAO HAO2 107.900 3.000
X6D HAO1 CAO CAM 109.470 3.000
X6D HAO2 CAO CAM 109.470 3.000
X6D CAO CAM HAM1 109.470 3.000
X6D CAO CAM HAM2 109.470 3.000
X6D CAO CAM OAY 109.470 3.000
X6D HAM1 CAM HAM2 107.900 3.000
X6D HAM1 CAM OAY 109.470 3.000
X6D HAM2 CAM OAY 109.470 3.000
X6D CAM OAY CAL 111.800 3.000
X6D OAY CAL HAL2 109.470 3.000
X6D OAY CAL HAL1 109.470 3.000
X6D OAY CAL CAN 109.470 3.000
X6D HAL2 CAL HAL1 107.900 3.000
X6D HAL2 CAL CAN 109.470 3.000
X6D HAL1 CAL CAN 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
X6D CONST_1 CL CAZ CAC CAE 180.000 0.000 0
X6D CONST_2 CAZ CAC CAE CBA 0.000 0.000 0
X6D CONST_3 CL CAZ CAD CAF 180.000 0.000 0
X6D CONST_4 CAZ CAD CAF CBA 0.000 0.000 0
X6D CONST_5 CAD CAF CBA CAU 180.000 0.000 0
X6D CONST_6 CAF CBA CAE CAC 0.000 0.000 0
X6D var_1 CAF CBA CAU NBJ -90.276 20.000 2
X6D var_2 CBA CAU NBJ CAQ -66.199 20.000 1
X6D var_3 CAU NBJ CAP CAR 60.000 20.000 1
X6D var_4 NBJ CAP CAR NBK 60.000 20.000 3
X6D var_5 CAU NBJ CAQ CAS -60.000 20.000 1
X6D var_6 NBJ CAQ CAS NBK -60.000 20.000 3
X6D var_7 CAQ CAS NBK CBF 180.000 20.000 1
X6D var_8 CAS NBK CAR CAP -60.000 20.000 1
X6D var_9 CAS NBK CBF CBH -62.019 20.000 1
X6D CONST_7 NBK CBF CBC CAK 180.000 0.000 0
X6D CONST_8 CBF CBC CAK NAV 0.000 0.000 0
X6D CONST_9 CBC CAK NAV CBG 0.000 0.000 0
X6D CONST_10 CAK NAV CBG NAX 180.000 0.000 0
X6D CONST_11 NAV CBG NAX CBE 180.000 0.000 0
X6D CONST_12 NBK CBF CBH NAW 0.000 0.000 0
X6D CONST_13 CBF CBH CBG NAV 0.000 0.000 0
X6D CONST_14 CBF CBH NAW CBE 180.000 0.000 0
X6D CONST_15 CBH NAW CBE CBD 180.000 0.000 0
X6D CONST_16 NAW CBE NAX CBG 0.000 0.000 0
X6D var_10 NAW CBE CBD CAJ 179.950 20.000 1
X6D CONST_17 CBE CBD CAI CAG 180.000 0.000 0
X6D CONST_18 CBD CAI CAG CBB 0.000 0.000 0
X6D CONST_19 CBE CBD CAJ CAH 180.000 0.000 0
X6D CONST_20 CBD CAJ CAH CBB 0.000 0.000 0
X6D CONST_21 CAJ CAH CBB CAT 180.000 0.000 0
X6D CONST_22 CAH CBB CAG CAI 0.000 0.000 0
X6D var_11 CAH CBB CAT NBI -90.269 20.000 2
X6D var_12 CBB CAT NBI CAO 66.390 20.000 1
X6D var_13 CAT NBI CAN CAL 180.000 20.000 1
X6D var_14 NBI CAN CAL OAY 60.000 20.000 3
X6D var_15 CAT NBI CAO CAM 180.000 20.000 1
X6D var_16 NBI CAO CAM OAY -60.000 20.000 3
X6D var_17 CAO CAM OAY CAL 60.000 20.000 1
X6D var_18 CAM OAY CAL CAN -60.000 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
X6D chir_01 NBI CAN CAO CAT positiv
X6D chir_02 NBK CBF CAR CAS positiv
X6D chir_03 NBJ CAP CAQ CAU 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
X6D plan-1 CBB 0.020
X6D plan-1 CAT 0.020
X6D plan-1 CAG 0.020
X6D plan-1 CAH 0.020
X6D plan-1 CAI 0.020
X6D plan-1 CAJ 0.020
X6D plan-1 CBD 0.020
X6D plan-1 HAG 0.020
X6D plan-1 HAI 0.020
X6D plan-1 HAH 0.020
X6D plan-1 HAJ 0.020
X6D plan-1 CBE 0.020
X6D plan-2 CBE 0.020
X6D plan-2 CBD 0.020
X6D plan-2 NAX 0.020
X6D plan-2 NAW 0.020
X6D plan-2 CBG 0.020
X6D plan-2 HAX 0.020
X6D plan-2 CBH 0.020
X6D plan-2 CBF 0.020
X6D plan-2 NAV 0.020
X6D plan-2 CAK 0.020
X6D plan-2 CBC 0.020
X6D plan-2 HAK 0.020
X6D plan-2 BR 0.020
X6D plan-2 NBK 0.020
X6D plan-3 CBA 0.020
X6D plan-3 CAU 0.020
X6D plan-3 CAE 0.020
X6D plan-3 CAF 0.020
X6D plan-3 CAC 0.020
X6D plan-3 CAZ 0.020
X6D plan-3 CAD 0.020
X6D plan-3 HAE 0.020
X6D plan-3 HAC 0.020
X6D plan-3 CL 0.020
X6D plan-3 HAD 0.020
X6D plan-3 HAF 0.020
# ------------------------------------------------------
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