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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
DTF DTF '"4-[(10S,14S,18S)-18-(2-AMINO-2-OXOE' non-polymer 94 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTF
#
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
DTF OAG O O 0.000 0.000 0.000 0.000
DTF PBW P P 0.000 0.238 1.460 -0.006
DTF OAH O OH1 0.000 1.178 1.846 -1.255
DTF HAH H H 0.000 2.064 1.465 -1.329
DTF OAF O OH1 0.000 0.964 1.891 1.366
DTF HAF H H 0.000 1.191 2.818 1.522
DTF CBF C CH2 0.000 -1.355 2.334 -0.151
DTF HBF1 H H 0.000 -1.805 2.112 -1.121
DTF HBF2 H H 0.000 -1.188 3.410 -0.067
DTF CBN C CR6 0.000 -2.279 1.880 0.949
DTF CAO C CR16 0.000 -2.289 2.544 2.161
DTF HAO1 H H 0.000 -1.632 3.390 2.321
DTF CAR C CR16 0.000 -3.138 2.128 3.170
DTF HAR1 H H 0.000 -3.146 2.649 4.120
DTF CAN C CR16 0.000 -3.118 0.800 0.745
DTF HAN1 H H 0.000 -3.112 0.282 -0.205
DTF CAQ C CR16 0.000 -3.962 0.381 1.756
DTF HAQ1 H H 0.000 -4.614 -0.469 1.599
DTF CBO C CR6 0.000 -3.976 1.048 2.967
DTF CBS C CH1 0.000 -4.902 0.595 4.067
DTF HBS1 H H 0.000 -5.036 1.409 4.792
DTF CAJ C C1 0.000 -6.238 0.220 3.477
DTF HAJ1 H H 0.000 -6.921 -0.396 4.038
DTF CAI C C1 0.000 -6.567 0.644 2.283
DTF HAI1 H H 0.000 -5.884 1.260 1.722
DTF CAY C CH2 0.000 -7.903 0.270 1.693
DTF HAY2 H H 0.000 -8.663 0.973 2.041
DTF HAY1 H H 0.000 -8.170 -0.740 2.011
DTF CBC C CH2 0.000 -4.298 -0.621 4.771
DTF HBC1 H H 0.000 -5.088 -1.340 4.997
DTF HBC2 H H 0.000 -3.821 -0.302 5.701
DTF CBK C C 0.000 -3.272 -1.266 3.875
DTF OAC O O 0.000 -2.295 -0.648 3.506
DTF NBI N NH1 0.000 -3.470 -2.566 3.486
DTF HAC H H 0.000 -4.277 -3.105 3.764
DTF CBV C CT 0.000 -2.398 -3.111 2.620
DTF CBA C CH2 0.000 -1.324 -2.040 2.427
DTF HBA1 H H 0.000 -0.926 -1.746 3.400
DTF HBA2 H H 0.000 -1.764 -1.169 1.937
DTF CAX C CH2 0.000 -0.195 -2.599 1.559
DTF HAX1 H H 0.000 0.573 -1.834 1.425
DTF HAX2 H H 0.000 -0.594 -2.887 0.585
DTF CAV C CH2 0.000 0.416 -3.823 2.244
DTF HAV1 H H 0.000 0.814 -3.533 3.219
DTF HAV2 H H 0.000 1.224 -4.220 1.626
DTF CAW C CH2 0.000 -0.660 -4.895 2.429
DTF HAW1 H H 0.000 -0.223 -5.769 2.915
DTF HAW2 H H 0.000 -1.058 -5.183 1.453
DTF CAZ C CH2 0.000 -1.790 -4.338 3.297
DTF HAZ2 H H 0.000 -1.392 -4.056 4.274
DTF HAZ1 H H 0.000 -2.559 -5.103 3.426
DTF CBM C C 0.000 -2.984 -3.496 1.290
DTF OAE O O 0.000 -2.655 -4.533 0.753
DTF N N NH1 0.000 -3.889 -2.670 0.693
DTF HAB H H 0.000 -4.195 -1.809 1.123
DTF CA C CH1 0.000 -4.396 -3.112 -0.625
DTF HA1 H H 0.000 -3.776 -2.679 -1.422
DTF CB C CH2 0.000 -4.343 -4.639 -0.708
DTF HB1 H H 0.000 -3.302 -4.967 -0.727
DTF HB2 H H 0.000 -4.845 -4.971 -1.619
DTF CG C C 0.000 -5.036 -5.231 0.492
DTF ND2 N NH2 0.000 -5.007 -6.563 0.698
DTF HAD H H 0.000 -5.471 -6.966 1.504
DTF HAE H H 0.000 -4.522 -7.171 0.049
DTF OD1 O O 0.000 -5.620 -4.510 1.273
DTF C C C 0.000 -5.820 -2.647 -0.784
DTF O O O 0.000 -6.609 -3.292 -1.440
DTF NBG N NH1 0.000 -6.209 -1.489 -0.175
DTF HAA H H 0.000 -5.573 -0.936 0.382
DTF CBB C CH2 0.000 -7.619 -1.095 -0.380
DTF HBB1 H H 0.000 -8.277 -1.787 0.149
DTF HBB2 H H 0.000 -7.856 -1.112 -1.446
DTF CBT C CH1 0.000 -7.819 0.320 0.167
DTF HBT1 H H 0.000 -8.750 0.741 -0.238
DTF CBE C CH2 0.000 -6.639 1.200 -0.250
DTF HBE1 H H 0.000 -5.706 0.735 0.077
DTF HBE2 H H 0.000 -6.736 2.183 0.215
DTF CBP C CR6 0.000 -6.629 1.349 -1.750
DTF CBR C CR66 0.000 -7.415 2.338 -2.366
DTF CAP C CR16 0.000 -5.864 0.523 -2.515
DTF HAP1 H H 0.000 -5.263 -0.241 -2.038
DTF CAM C CR16 0.000 -5.842 0.646 -3.903
DTF HAM1 H H 0.000 -5.224 -0.024 -4.488
DTF CAT C CR16 0.000 -6.586 1.595 -4.534
DTF HAT1 H H 0.000 -6.559 1.679 -5.613
DTF CBQ C CR66 0.000 -7.389 2.466 -3.778
DTF CAS C CR16 0.000 -8.170 3.458 -4.394
DTF HAS1 H H 0.000 -8.163 3.566 -5.471
DTF CAK C CR16 0.000 -8.936 4.284 -3.629
DTF HAK1 H H 0.000 -9.538 5.047 -4.106
DTF CAL C CR16 0.000 -8.957 4.160 -2.240
DTF HAL1 H H 0.000 -9.575 4.830 -1.655
DTF CAU C CR16 0.000 -8.214 3.212 -1.610
DTF HAU1 H H 0.000 -8.238 3.130 -0.530
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
DTF OAG n/a PBW START
DTF PBW OAG CBF .
DTF OAH PBW HAH .
DTF HAH OAH . .
DTF OAF PBW HAF .
DTF HAF OAF . .
DTF CBF PBW CBN .
DTF HBF1 CBF . .
DTF HBF2 CBF . .
DTF CBN CBF CAN .
DTF CAO CBN CAR .
DTF HAO1 CAO . .
DTF CAR CAO HAR1 .
DTF HAR1 CAR . .
DTF CAN CBN CAQ .
DTF HAN1 CAN . .
DTF CAQ CAN CBO .
DTF HAQ1 CAQ . .
DTF CBO CAQ CBS .
DTF CBS CBO CBC .
DTF HBS1 CBS . .
DTF CAJ CBS CAI .
DTF HAJ1 CAJ . .
DTF CAI CAJ CAY .
DTF HAI1 CAI . .
DTF CAY CAI HAY1 .
DTF HAY2 CAY . .
DTF HAY1 CAY . .
DTF CBC CBS CBK .
DTF HBC1 CBC . .
DTF HBC2 CBC . .
DTF CBK CBC NBI .
DTF OAC CBK . .
DTF NBI CBK CBV .
DTF HAC NBI . .
DTF CBV NBI CBM .
DTF CBA CBV CAX .
DTF HBA1 CBA . .
DTF HBA2 CBA . .
DTF CAX CBA CAV .
DTF HAX1 CAX . .
DTF HAX2 CAX . .
DTF CAV CAX CAW .
DTF HAV1 CAV . .
DTF HAV2 CAV . .
DTF CAW CAV CAZ .
DTF HAW1 CAW . .
DTF HAW2 CAW . .
DTF CAZ CAW HAZ1 .
DTF HAZ2 CAZ . .
DTF HAZ1 CAZ . .
DTF CBM CBV N .
DTF OAE CBM . .
DTF N CBM CA .
DTF HAB N . .
DTF CA N C .
DTF HA1 CA . .
DTF CB CA CG .
DTF HB1 CB . .
DTF HB2 CB . .
DTF CG CB OD1 .
DTF ND2 CG HAE .
DTF HAD ND2 . .
DTF HAE ND2 . .
DTF OD1 CG . .
DTF C CA NBG .
DTF O C . .
DTF NBG C CBB .
DTF HAA NBG . .
DTF CBB NBG CBT .
DTF HBB1 CBB . .
DTF HBB2 CBB . .
DTF CBT CBB CBE .
DTF HBT1 CBT . .
DTF CBE CBT CBP .
DTF HBE1 CBE . .
DTF HBE2 CBE . .
DTF CBP CBE CAP .
DTF CBR CBP . .
DTF CAP CBP CAM .
DTF HAP1 CAP . .
DTF CAM CAP CAT .
DTF HAM1 CAM . .
DTF CAT CAM CBQ .
DTF HAT1 CAT . .
DTF CBQ CAT CAS .
DTF CAS CBQ CAK .
DTF HAS1 CAS . .
DTF CAK CAS CAL .
DTF HAK1 CAK . .
DTF CAL CAK CAU .
DTF HAL1 CAL . .
DTF CAU CAL HAU1 .
DTF HAU1 CAU . END
DTF CBR CAU . ADD
DTF CBR CBQ . ADD
DTF CBT CAY . ADD
DTF CBV CAZ . ADD
DTF CBO CAR . 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
DTF CBR CAU single 1.390 0.020
DTF CBR CBQ double 1.490 0.020
DTF CBR CBP single 1.490 0.020
DTF CAU CAL double 1.390 0.020
DTF HAU1 CAU single 1.083 0.020
DTF CAL CAK single 1.390 0.020
DTF HAL1 CAL single 1.083 0.020
DTF CAK CAS double 1.390 0.020
DTF HAK1 CAK single 1.083 0.020
DTF CAS CBQ single 1.390 0.020
DTF HAS1 CAS single 1.083 0.020
DTF CBQ CAT single 1.390 0.020
DTF CAT CAM double 1.390 0.020
DTF HAT1 CAT single 1.083 0.020
DTF CAM CAP single 1.390 0.020
DTF HAM1 CAM single 1.083 0.020
DTF CAP CBP double 1.390 0.020
DTF HAP1 CAP single 1.083 0.020
DTF CBP CBE single 1.511 0.020
DTF CBE CBT single 1.524 0.020
DTF HBE1 CBE single 1.092 0.020
DTF HBE2 CBE single 1.092 0.020
DTF CBT CAY single 1.524 0.020
DTF CBT CBB single 1.524 0.020
DTF HBT1 CBT single 1.099 0.020
DTF CAY CAI single 1.510 0.020
DTF HAY1 CAY single 1.092 0.020
DTF HAY2 CAY single 1.092 0.020
DTF CAI CAJ double 1.330 0.020
DTF HAI1 CAI single 1.077 0.020
DTF CAJ CBS single 1.510 0.020
DTF HAJ1 CAJ single 1.077 0.020
DTF CBB NBG single 1.450 0.020
DTF HBB1 CBB single 1.092 0.020
DTF HBB2 CBB single 1.092 0.020
DTF NBG C single 1.330 0.020
DTF HAA NBG single 1.010 0.020
DTF O C double 1.220 0.020
DTF C CA single 1.500 0.020
DTF CB CA single 1.524 0.020
DTF CA N single 1.450 0.020
DTF HA1 CA single 1.099 0.020
DTF CG CB single 1.510 0.020
DTF HB1 CB single 1.092 0.020
DTF HB2 CB single 1.092 0.020
DTF OD1 CG double 1.220 0.020
DTF ND2 CG single 1.332 0.020
DTF HAE ND2 single 1.010 0.020
DTF HAD ND2 single 1.010 0.020
DTF N CBM single 1.330 0.020
DTF HAB N single 1.010 0.020
DTF OAE CBM double 1.220 0.020
DTF CBM CBV single 1.507 0.020
DTF CBV CAZ single 1.524 0.020
DTF CBA CBV single 1.524 0.020
DTF CBV NBI single 1.450 0.020
DTF CAZ CAW single 1.524 0.020
DTF HAZ1 CAZ single 1.092 0.020
DTF HAZ2 CAZ single 1.092 0.020
DTF CAW CAV single 1.524 0.020
DTF HAW1 CAW single 1.092 0.020
DTF HAW2 CAW single 1.092 0.020
DTF CAV CAX single 1.524 0.020
DTF HAV1 CAV single 1.092 0.020
DTF HAV2 CAV single 1.092 0.020
DTF CAX CBA single 1.524 0.020
DTF HAX1 CAX single 1.092 0.020
DTF HAX2 CAX single 1.092 0.020
DTF HBA1 CBA single 1.092 0.020
DTF HBA2 CBA single 1.092 0.020
DTF NBI CBK single 1.330 0.020
DTF HAC NBI single 1.010 0.020
DTF OAC CBK double 1.220 0.020
DTF CBK CBC single 1.510 0.020
DTF CBC CBS single 1.524 0.020
DTF HBC1 CBC single 1.092 0.020
DTF HBC2 CBC single 1.092 0.020
DTF CBS CBO single 1.480 0.020
DTF HBS1 CBS single 1.099 0.020
DTF CBO CAR double 1.390 0.020
DTF CBO CAQ single 1.390 0.020
DTF CAR CAO single 1.390 0.020
DTF HAR1 CAR single 1.083 0.020
DTF CAO CBN double 1.390 0.020
DTF HAO1 CAO single 1.083 0.020
DTF CAQ CAN double 1.390 0.020
DTF HAQ1 CAQ single 1.083 0.020
DTF CAN CBN single 1.390 0.020
DTF HAN1 CAN single 1.083 0.020
DTF CBN CBF single 1.511 0.020
DTF CBF PBW single 1.812 0.020
DTF HBF1 CBF single 1.092 0.020
DTF HBF2 CBF single 1.092 0.020
DTF PBW OAG double 1.480 0.020
DTF OAH PBW single 1.610 0.020
DTF OAF PBW single 1.610 0.020
DTF HAH OAH single 0.967 0.020
DTF HAF OAF 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
DTF OAG PBW OAH 109.500 3.000
DTF OAG PBW OAF 109.500 3.000
DTF OAG PBW CBF 109.500 3.000
DTF OAH PBW OAF 109.500 3.000
DTF OAH PBW CBF 109.500 3.000
DTF OAF PBW CBF 109.500 3.000
DTF PBW OAH HAH 120.000 3.000
DTF PBW OAF HAF 120.000 3.000
DTF PBW CBF HBF1 109.500 3.000
DTF PBW CBF HBF2 109.500 3.000
DTF PBW CBF CBN 109.500 3.000
DTF HBF1 CBF HBF2 107.900 3.000
DTF HBF1 CBF CBN 109.470 3.000
DTF HBF2 CBF CBN 109.470 3.000
DTF CBF CBN CAO 120.000 3.000
DTF CBF CBN CAN 120.000 3.000
DTF CAO CBN CAN 120.000 3.000
DTF CBN CAO HAO1 120.000 3.000
DTF CBN CAO CAR 120.000 3.000
DTF HAO1 CAO CAR 120.000 3.000
DTF CAO CAR HAR1 120.000 3.000
DTF CAO CAR CBO 120.000 3.000
DTF HAR1 CAR CBO 120.000 3.000
DTF CBN CAN HAN1 120.000 3.000
DTF CBN CAN CAQ 120.000 3.000
DTF HAN1 CAN CAQ 120.000 3.000
DTF CAN CAQ HAQ1 120.000 3.000
DTF CAN CAQ CBO 120.000 3.000
DTF HAQ1 CAQ CBO 120.000 3.000
DTF CAQ CBO CBS 120.000 3.000
DTF CAQ CBO CAR 120.000 3.000
DTF CBS CBO CAR 120.000 3.000
DTF CBO CBS HBS1 109.470 3.000
DTF CBO CBS CAJ 109.500 3.000
DTF CBO CBS CBC 109.470 3.000
DTF HBS1 CBS CAJ 108.810 3.000
DTF HBS1 CBS CBC 108.340 3.000
DTF CAJ CBS CBC 109.470 3.000
DTF CBS CAJ HAJ1 120.000 3.000
DTF CBS CAJ CAI 120.000 3.000
DTF HAJ1 CAJ CAI 120.000 3.000
DTF CAJ CAI HAI1 120.000 3.000
DTF CAJ CAI CAY 120.000 3.000
DTF HAI1 CAI CAY 120.000 3.000
DTF CAI CAY HAY2 109.470 3.000
DTF CAI CAY HAY1 109.470 3.000
DTF CAI CAY CBT 109.470 3.000
DTF HAY2 CAY HAY1 107.900 3.000
DTF HAY2 CAY CBT 109.470 3.000
DTF HAY1 CAY CBT 109.470 3.000
DTF CBS CBC HBC1 109.470 3.000
DTF CBS CBC HBC2 109.470 3.000
DTF CBS CBC CBK 109.470 3.000
DTF HBC1 CBC HBC2 107.900 3.000
DTF HBC1 CBC CBK 109.470 3.000
DTF HBC2 CBC CBK 109.470 3.000
DTF CBC CBK OAC 120.500 3.000
DTF CBC CBK NBI 116.500 3.000
DTF OAC CBK NBI 123.000 3.000
DTF CBK NBI HAC 120.000 3.000
DTF CBK NBI CBV 121.500 3.000
DTF HAC NBI CBV 118.500 3.000
DTF NBI CBV CBA 110.000 3.000
DTF NBI CBV CBM 111.600 3.000
DTF NBI CBV CAZ 110.000 3.000
DTF CBA CBV CBM 109.470 3.000
DTF CBA CBV CAZ 111.000 3.000
DTF CBM CBV CAZ 109.470 3.000
DTF CBV CBA HBA1 109.470 3.000
DTF CBV CBA HBA2 109.470 3.000
DTF CBV CBA CAX 111.000 3.000
DTF HBA1 CBA HBA2 107.900 3.000
DTF HBA1 CBA CAX 109.470 3.000
DTF HBA2 CBA CAX 109.470 3.000
DTF CBA CAX HAX1 109.470 3.000
DTF CBA CAX HAX2 109.470 3.000
DTF CBA CAX CAV 111.000 3.000
DTF HAX1 CAX HAX2 107.900 3.000
DTF HAX1 CAX CAV 109.470 3.000
DTF HAX2 CAX CAV 109.470 3.000
DTF CAX CAV HAV1 109.470 3.000
DTF CAX CAV HAV2 109.470 3.000
DTF CAX CAV CAW 111.000 3.000
DTF HAV1 CAV HAV2 107.900 3.000
DTF HAV1 CAV CAW 109.470 3.000
DTF HAV2 CAV CAW 109.470 3.000
DTF CAV CAW HAW1 109.470 3.000
DTF CAV CAW HAW2 109.470 3.000
DTF CAV CAW CAZ 111.000 3.000
DTF HAW1 CAW HAW2 107.900 3.000
DTF HAW1 CAW CAZ 109.470 3.000
DTF HAW2 CAW CAZ 109.470 3.000
DTF CAW CAZ HAZ2 109.470 3.000
DTF CAW CAZ HAZ1 109.470 3.000
DTF CAW CAZ CBV 111.000 3.000
DTF HAZ2 CAZ HAZ1 107.900 3.000
DTF HAZ2 CAZ CBV 109.470 3.000
DTF HAZ1 CAZ CBV 109.470 3.000
DTF CBV CBM OAE 120.500 3.000
DTF CBV CBM N 116.500 3.000
DTF OAE CBM N 123.000 3.000
DTF CBM N HAB 120.000 3.000
DTF CBM N CA 121.500 3.000
DTF HAB N CA 118.500 3.000
DTF N CA HA1 108.550 3.000
DTF N CA CB 110.000 3.000
DTF N CA C 111.600 3.000
DTF HA1 CA CB 108.340 3.000
DTF HA1 CA C 108.810 3.000
DTF CB CA C 109.470 3.000
DTF CA CB HB1 109.470 3.000
DTF CA CB HB2 109.470 3.000
DTF CA CB CG 109.470 3.000
DTF HB1 CB HB2 107.900 3.000
DTF HB1 CB CG 109.470 3.000
DTF HB2 CB CG 109.470 3.000
DTF CB CG ND2 116.500 3.000
DTF CB CG OD1 120.500 3.000
DTF ND2 CG OD1 123.000 3.000
DTF CG ND2 HAD 120.000 3.000
DTF CG ND2 HAE 120.000 3.000
DTF HAD ND2 HAE 120.000 3.000
DTF CA C O 120.500 3.000
DTF CA C NBG 116.500 3.000
DTF O C NBG 123.000 3.000
DTF C NBG HAA 120.000 3.000
DTF C NBG CBB 121.500 3.000
DTF HAA NBG CBB 118.500 3.000
DTF NBG CBB HBB1 109.470 3.000
DTF NBG CBB HBB2 109.470 3.000
DTF NBG CBB CBT 110.000 3.000
DTF HBB1 CBB HBB2 107.900 3.000
DTF HBB1 CBB CBT 109.470 3.000
DTF HBB2 CBB CBT 109.470 3.000
DTF CBB CBT HBT1 108.340 3.000
DTF CBB CBT CBE 109.470 3.000
DTF CBB CBT CAY 109.470 3.000
DTF HBT1 CBT CBE 108.340 3.000
DTF HBT1 CBT CAY 108.340 3.000
DTF CBE CBT CAY 109.470 3.000
DTF CBT CBE HBE1 109.470 3.000
DTF CBT CBE HBE2 109.470 3.000
DTF CBT CBE CBP 109.470 3.000
DTF HBE1 CBE HBE2 107.900 3.000
DTF HBE1 CBE CBP 109.470 3.000
DTF HBE2 CBE CBP 109.470 3.000
DTF CBE CBP CBR 120.000 3.000
DTF CBE CBP CAP 120.000 3.000
DTF CBR CBP CAP 120.000 3.000
DTF CBP CBR CAU 120.000 3.000
DTF CBP CBR CBQ 120.000 3.000
DTF CAU CBR CBQ 120.000 3.000
DTF CBP CAP HAP1 120.000 3.000
DTF CBP CAP CAM 120.000 3.000
DTF HAP1 CAP CAM 120.000 3.000
DTF CAP CAM HAM1 120.000 3.000
DTF CAP CAM CAT 120.000 3.000
DTF HAM1 CAM CAT 120.000 3.000
DTF CAM CAT HAT1 120.000 3.000
DTF CAM CAT CBQ 120.000 3.000
DTF HAT1 CAT CBQ 120.000 3.000
DTF CAT CBQ CAS 120.000 3.000
DTF CAT CBQ CBR 120.000 3.000
DTF CAS CBQ CBR 120.000 3.000
DTF CBQ CAS HAS1 120.000 3.000
DTF CBQ CAS CAK 120.000 3.000
DTF HAS1 CAS CAK 120.000 3.000
DTF CAS CAK HAK1 120.000 3.000
DTF CAS CAK CAL 120.000 3.000
DTF HAK1 CAK CAL 120.000 3.000
DTF CAK CAL HAL1 120.000 3.000
DTF CAK CAL CAU 120.000 3.000
DTF HAL1 CAL CAU 120.000 3.000
DTF CAL CAU HAU1 120.000 3.000
DTF CAL CAU CBR 120.000 3.000
DTF HAU1 CAU CBR 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
DTF var_1 OAG PBW OAH HAH -60.072 20.000 1
DTF var_2 OAG PBW OAF HAF 179.984 20.000 1
DTF var_3 OAG PBW CBF CBN 54.978 20.000 1
DTF var_4 PBW CBF CBN CAN -90.000 20.000 2
DTF CONST_1 CBF CBN CAO CAR 180.000 0.000 0
DTF CONST_2 CBN CAO CAR CBO 0.000 0.000 0
DTF CONST_3 CBF CBN CAN CAQ 180.000 0.000 0
DTF CONST_4 CBN CAN CAQ CBO 0.000 0.000 0
DTF CONST_5 CAN CAQ CBO CBS 180.000 0.000 0
DTF CONST_6 CAQ CBO CAR CAO 0.000 0.000 0
DTF var_5 CAQ CBO CBS CBC 79.389 20.000 1
DTF var_6 CBO CBS CAJ CAI -18.437 20.000 1
DTF CONST_7 CBS CAJ CAI CAY 180.000 0.000 0
DTF var_7 CAJ CAI CAY CBT -155.040 20.000 1
DTF var_8 CBO CBS CBC CBK -20.049 20.000 3
DTF var_9 CBS CBC CBK NBI -119.349 20.000 3
DTF CONST_8 CBC CBK NBI CBV 180.000 0.000 0
DTF var_10 CBK NBI CBV CBM -118.855 20.000 1
DTF var_11 NBI CBV CAZ CAW 180.000 20.000 1
DTF var_12 NBI CBV CBA CAX 180.000 20.000 1
DTF var_13 CBV CBA CAX CAV -60.000 20.000 3
DTF var_14 CBA CAX CAV CAW 60.000 20.000 3
DTF var_15 CAX CAV CAW CAZ -60.000 20.000 3
DTF var_16 CAV CAW CAZ CBV 60.000 20.000 3
DTF var_17 NBI CBV CBM N 42.286 20.000 1
DTF CONST_9 CBV CBM N CA 180.000 0.000 0
DTF var_18 CBM N CA C 147.657 20.000 3
DTF var_19 N CA CB CG 52.058 20.000 3
DTF var_20 CA CB CG OD1 6.180 20.000 3
DTF CONST_10 CB CG ND2 HAE 0.000 0.000 0
DTF var_21 N CA C NBG 30.748 20.000 3
DTF CONST_11 CA C NBG CBB 180.000 0.000 0
DTF var_22 C NBG CBB CBT -170.724 20.000 3
DTF var_23 NBG CBB CBT CBE 43.072 20.000 3
DTF var_24 CBB CBT CAY CAI 99.232 20.000 3
DTF var_25 CBB CBT CBE CBP 65.007 20.000 3
DTF var_26 CBT CBE CBP CAP -94.983 20.000 2
DTF CONST_12 CBE CBP CBR CAU 0.000 0.000 0
DTF CONST_13 CBP CBR CAU CAL 180.000 0.000 0
DTF CONST_14 CBP CBR CBQ CAT 0.000 0.000 0
DTF CONST_15 CBE CBP CAP CAM 180.000 0.000 0
DTF CONST_16 CBP CAP CAM CAT 0.000 0.000 0
DTF CONST_17 CAP CAM CAT CBQ 0.000 0.000 0
DTF CONST_18 CAM CAT CBQ CAS 180.000 0.000 0
DTF CONST_19 CAT CBQ CAS CAK 180.000 0.000 0
DTF CONST_20 CBQ CAS CAK CAL 0.000 0.000 0
DTF CONST_21 CAS CAK CAL CAU 0.000 0.000 0
DTF CONST_22 CAK CAL CAU CBR 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
DTF chir_01 CBT CBE CAY CBB positiv
DTF chir_02 CA C CB N positiv
DTF chir_03 CBV CBM CAZ CBA negativ
DTF chir_04 CBS CAJ CBC CBO 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
DTF plan-1 CBR 0.020
DTF plan-1 CAU 0.020
DTF plan-1 CBQ 0.020
DTF plan-1 CBP 0.020
DTF plan-1 CAT 0.020
DTF plan-1 CAM 0.020
DTF plan-1 CAP 0.020
DTF plan-1 CAL 0.020
DTF plan-1 HAU1 0.020
DTF plan-1 CAK 0.020
DTF plan-1 CAS 0.020
DTF plan-1 HAL1 0.020
DTF plan-1 HAK1 0.020
DTF plan-1 HAS1 0.020
DTF plan-1 HAT1 0.020
DTF plan-1 HAM1 0.020
DTF plan-1 HAP1 0.020
DTF plan-1 CBE 0.020
DTF plan-2 CAI 0.020
DTF plan-2 CAY 0.020
DTF plan-2 CAJ 0.020
DTF plan-2 HAI1 0.020
DTF plan-2 CBS 0.020
DTF plan-2 HAJ1 0.020
DTF plan-3 NBG 0.020
DTF plan-3 CBB 0.020
DTF plan-3 C 0.020
DTF plan-3 HAA 0.020
DTF plan-4 C 0.020
DTF plan-4 NBG 0.020
DTF plan-4 O 0.020
DTF plan-4 CA 0.020
DTF plan-4 HAA 0.020
DTF plan-5 CG 0.020
DTF plan-5 CB 0.020
DTF plan-5 OD1 0.020
DTF plan-5 ND2 0.020
DTF plan-5 HAD 0.020
DTF plan-5 HAE 0.020
DTF plan-6 ND2 0.020
DTF plan-6 CG 0.020
DTF plan-6 HAE 0.020
DTF plan-6 HAD 0.020
DTF plan-7 N 0.020
DTF plan-7 CA 0.020
DTF plan-7 CBM 0.020
DTF plan-7 HAB 0.020
DTF plan-8 CBM 0.020
DTF plan-8 N 0.020
DTF plan-8 OAE 0.020
DTF plan-8 CBV 0.020
DTF plan-8 HAB 0.020
DTF plan-9 NBI 0.020
DTF plan-9 CBV 0.020
DTF plan-9 CBK 0.020
DTF plan-9 HAC 0.020
DTF plan-10 CBK 0.020
DTF plan-10 NBI 0.020
DTF plan-10 OAC 0.020
DTF plan-10 CBC 0.020
DTF plan-10 HAC 0.020
DTF plan-11 CBO 0.020
DTF plan-11 CBS 0.020
DTF plan-11 CAR 0.020
DTF plan-11 CAQ 0.020
DTF plan-11 CAO 0.020
DTF plan-11 CAN 0.020
DTF plan-11 CBN 0.020
DTF plan-11 HAR1 0.020
DTF plan-11 HAO1 0.020
DTF plan-11 HAQ1 0.020
DTF plan-11 HAN1 0.020
DTF plan-11 CBF 0.020
# ------------------------------------------------------
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