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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
DDH DDH '[7,12-DEACETYL-3,8,13,17-TETRAMETHYL' non-polymer 75 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDH
#
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
DDH O2D O OC -0.500 0.000 0.000 0.000
DDH CGD C C 0.000 0.946 -0.230 -0.786
DDH O1D O OC -0.500 1.119 -1.112 -1.656
DDH CBD C CH2 0.000 2.116 0.717 -0.729
DDH HBD1 H H 0.000 2.067 1.318 -1.639
DDH HBD2 H H 0.000 3.013 0.094 -0.753
DDH CAD C CH2 0.000 2.165 1.635 0.489
DDH HAD1 H H 0.000 2.172 1.025 1.394
DDH HAD2 H H 0.000 1.278 2.273 0.488
DDH C3D C CR5 0.000 3.433 2.516 0.450
DDH C4D C CR5 0.000 4.692 2.080 1.038
DDH CHA C C1 0.000 4.963 0.855 1.607
DDH HHA H H 0.000 4.182 0.116 1.680
DDH C2D C CR5 0.000 3.583 3.789 0.060
DDH CMD C CH3 0.000 2.507 4.793 -0.394
DDH HMD3 H H 0.000 2.927 5.487 -1.079
DDH HMD2 H H 0.000 1.710 4.276 -0.869
DDH HMD1 H H 0.000 2.127 5.320 0.445
DDH C1D C CR5 0.000 4.944 4.192 0.432
DDH ND N NT 0.000 5.623 3.076 0.867
DDH CHD C C1 0.000 5.498 5.428 0.179
DDH HHD H H 0.000 4.966 6.107 -0.465
DDH C4C C CR5 0.000 6.713 5.839 0.718
DDH NC N NR5 0.000 7.527 5.064 1.533
DDH FE FE FE 0.000 7.323 3.180 2.025
DDH C3C C CR5 0.000 7.400 7.090 0.423
DDH CAC C C 0.000 6.842 8.159 -0.521
DDH CBC C CH3 0.000 7.204 9.452 -0.480
DDH HBC3 H H 0.000 6.750 9.933 -1.292
DDH HBC2 H H 0.000 6.868 9.846 0.431
DDH HBC1 H H 0.000 8.248 9.491 -0.550
DDH OCC O O 0.000 6.224 7.724 -1.469
DDH C2C C CR5 0.000 8.498 7.141 1.146
DDH CMC C CH3 0.000 9.449 8.358 1.189
DDH HMC3 H H 0.000 9.219 9.026 0.396
DDH HMC2 H H 0.000 9.340 8.870 2.114
DDH HMC1 H H 0.000 10.456 8.035 1.089
DDH C1C C CR5 0.000 8.664 5.845 1.769
DDH CHC C C1 0.000 9.743 5.504 2.548
DDH HHC H H 0.000 10.527 6.233 2.671
DDH C4B C CR5 0.000 9.887 4.297 3.178
DDH NB N NR5 0.000 9.135 3.154 2.961
DDH C3B C CR5 0.000 11.160 3.904 3.770
DDH CAB C C 0.000 12.205 4.915 4.255
DDH CBB C C2 0.000 12.941 4.609 5.338
DDH HBB2 H H 0.000 13.781 5.229 5.624
DDH HBB1 H H 0.000 12.702 3.740 5.937
DDH OCB O OH1 0.000 12.591 5.802 3.491
DDH HOCB H H 0.000 12.408 6.649 3.902
DDH C2B C CR5 0.000 11.063 2.611 4.085
DDH CMB C CH3 0.000 12.120 1.713 4.727
DDH HMB3 H H 0.000 12.880 2.310 5.163
DDH HMB2 H H 0.000 11.672 1.114 5.479
DDH HMB1 H H 0.000 12.551 1.084 3.990
DDH C1B C CR5 0.000 9.797 2.130 3.567
DDH CHB C C1 0.000 9.487 0.789 3.538
DDH HHB H H 0.000 10.187 0.007 3.780
DDH C4A C CR5 0.000 8.178 0.558 3.165
DDH NA N NR5 0.000 7.316 1.384 2.439
DDH C3A C CR5 0.000 7.692 -0.790 3.120
DDH CMA C CH3 0.000 8.317 -1.962 3.906
DDH HMA3 H H 0.000 9.133 -1.612 4.489
DDH HMA2 H H 0.000 7.591 -2.394 4.549
DDH HMA1 H H 0.000 8.667 -2.703 3.231
DDH C2A C CR5 0.000 6.521 -0.791 2.468
DDH C1A C CR5 0.000 6.223 0.565 2.085
DDH CAA C CH2 0.000 5.446 -1.896 2.386
DDH HAA1 H H 0.000 4.474 -1.403 2.312
DDH HAA2 H H 0.000 5.493 -2.468 3.315
DDH CBA C CH2 0.000 5.635 -2.844 1.188
DDH HBA1 H H 0.000 6.645 -3.246 1.288
DDH HBA2 H H 0.000 5.582 -2.210 0.301
DDH CGA C C 0.000 4.642 -3.991 1.054
DDH O1A O OC -0.500 4.801 -5.026 1.737
DDH O2A O OC -0.500 3.758 -3.903 0.173
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
DDH O2D n/a CGD START
DDH CGD O2D CBD .
DDH O1D CGD . .
DDH CBD CGD CAD .
DDH HBD1 CBD . .
DDH HBD2 CBD . .
DDH CAD CBD C3D .
DDH HAD1 CAD . .
DDH HAD2 CAD . .
DDH C3D CAD C2D .
DDH C4D C3D CHA .
DDH CHA C4D HHA .
DDH HHA CHA . .
DDH C2D C3D C1D .
DDH CMD C2D HMD1 .
DDH HMD3 CMD . .
DDH HMD2 CMD . .
DDH HMD1 CMD . .
DDH C1D C2D CHD .
DDH ND C1D . .
DDH CHD C1D C4C .
DDH HHD CHD . .
DDH C4C CHD C3C .
DDH NC C4C FE .
DDH FE NC . .
DDH C3C C4C C2C .
DDH CAC C3C OCC .
DDH CBC CAC HBC1 .
DDH HBC3 CBC . .
DDH HBC2 CBC . .
DDH HBC1 CBC . .
DDH OCC CAC . .
DDH C2C C3C C1C .
DDH CMC C2C HMC1 .
DDH HMC3 CMC . .
DDH HMC2 CMC . .
DDH HMC1 CMC . .
DDH C1C C2C CHC .
DDH CHC C1C C4B .
DDH HHC CHC . .
DDH C4B CHC C3B .
DDH NB C4B . .
DDH C3B C4B C2B .
DDH CAB C3B OCB .
DDH CBB CAB HBB1 .
DDH HBB2 CBB . .
DDH HBB1 CBB . .
DDH OCB CAB HOCB .
DDH HOCB OCB . .
DDH C2B C3B C1B .
DDH CMB C2B HMB1 .
DDH HMB3 CMB . .
DDH HMB2 CMB . .
DDH HMB1 CMB . .
DDH C1B C2B CHB .
DDH CHB C1B C4A .
DDH HHB CHB . .
DDH C4A CHB C3A .
DDH NA C4A . .
DDH C3A C4A C2A .
DDH CMA C3A HMA1 .
DDH HMA3 CMA . .
DDH HMA2 CMA . .
DDH HMA1 CMA . .
DDH C2A C3A CAA .
DDH C1A C2A . .
DDH CAA C2A CBA .
DDH HAA1 CAA . .
DDH HAA2 CAA . .
DDH CBA CAA CGA .
DDH HBA1 CBA . .
DDH HBA2 CBA . .
DDH CGA CBA O2A .
DDH O1A CGA . .
DDH O2A CGA . END
DDH FE NA . ADD
DDH FE NB . ADD
DDH FE ND . ADD
DDH NA C1A . ADD
DDH NB C1B . ADD
DDH NC C1C . ADD
DDH ND C4D . ADD
DDH C1A CHA . 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
DDH FE NA single 2.090 0.020
DDH FE NB single 2.090 0.020
DDH FE NC single 2.090 0.020
DDH FE ND single 1.945 0.020
DDH NA C1A single 1.337 0.020
DDH NA C4A single 1.337 0.020
DDH NB C1B double 1.337 0.020
DDH NB C4B single 1.337 0.020
DDH NC C1C single 1.337 0.020
DDH NC C4C single 1.337 0.020
DDH ND C4D double 1.455 0.020
DDH ND C1D single 1.455 0.020
DDH C1A CHA double 1.483 0.020
DDH C1A C2A single 1.490 0.020
DDH CHA C4D single 1.483 0.020
DDH HHA CHA single 1.077 0.020
DDH C4D C3D single 1.490 0.020
DDH CHB C1B single 1.483 0.020
DDH C1B C2B single 1.490 0.020
DDH C4A CHB double 1.483 0.020
DDH HHB CHB single 1.077 0.020
DDH C3A C4A single 1.490 0.020
DDH CHC C1C single 1.483 0.020
DDH C1C C2C double 1.490 0.020
DDH C4B CHC double 1.483 0.020
DDH HHC CHC single 1.077 0.020
DDH C3B C4B single 1.490 0.020
DDH CHD C1D double 1.483 0.020
DDH C1D C2D single 1.490 0.020
DDH C4C CHD single 1.483 0.020
DDH HHD CHD single 1.077 0.020
DDH C3C C4C double 1.490 0.020
DDH CAA C2A single 1.510 0.020
DDH C2A C3A double 1.490 0.020
DDH CBA CAA single 1.524 0.020
DDH HAA1 CAA single 1.092 0.020
DDH HAA2 CAA single 1.092 0.020
DDH CMA C3A single 1.506 0.020
DDH HMA1 CMA single 1.059 0.020
DDH HMA2 CMA single 1.059 0.020
DDH HMA3 CMA single 1.059 0.020
DDH CGA CBA single 1.510 0.020
DDH HBA1 CBA single 1.092 0.020
DDH HBA2 CBA single 1.092 0.020
DDH O1A CGA deloc 1.250 0.020
DDH O2A CGA deloc 1.250 0.020
DDH CMB C2B single 1.506 0.020
DDH C2B C3B double 1.490 0.020
DDH HMB1 CMB single 1.059 0.020
DDH HMB2 CMB single 1.059 0.020
DDH HMB3 CMB single 1.059 0.020
DDH CAB C3B single 1.490 0.020
DDH OCB CAB single 1.330 0.020
DDH CBB CAB double 1.320 0.020
DDH HOCB OCB single 0.967 0.020
DDH HBB1 CBB single 1.077 0.020
DDH HBB2 CBB single 1.077 0.020
DDH CMC C2C single 1.506 0.020
DDH C2C C3C single 1.490 0.020
DDH HMC1 CMC single 1.059 0.020
DDH HMC2 CMC single 1.059 0.020
DDH HMC3 CMC single 1.059 0.020
DDH CAC C3C single 1.490 0.020
DDH OCC CAC double 1.220 0.020
DDH CBC CAC single 1.500 0.020
DDH HBC1 CBC single 1.059 0.020
DDH HBC2 CBC single 1.059 0.020
DDH HBC3 CBC single 1.059 0.020
DDH CMD C2D single 1.506 0.020
DDH C2D C3D double 1.490 0.020
DDH HMD1 CMD single 1.059 0.020
DDH HMD2 CMD single 1.059 0.020
DDH HMD3 CMD single 1.059 0.020
DDH C3D CAD single 1.510 0.020
DDH CAD CBD single 1.524 0.020
DDH HAD1 CAD single 1.092 0.020
DDH HAD2 CAD single 1.092 0.020
DDH CBD CGD single 1.510 0.020
DDH HBD1 CBD single 1.092 0.020
DDH HBD2 CBD single 1.092 0.020
DDH O1D CGD deloc 1.250 0.020
DDH CGD O2D 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
DDH O2D CGD O1D 123.000 3.000
DDH O2D CGD CBD 118.500 3.000
DDH O1D CGD CBD 118.500 3.000
DDH CGD CBD HBD1 109.470 3.000
DDH CGD CBD HBD2 109.470 3.000
DDH CGD CBD CAD 109.470 3.000
DDH HBD1 CBD HBD2 107.900 3.000
DDH HBD1 CBD CAD 109.470 3.000
DDH HBD2 CBD CAD 109.470 3.000
DDH CBD CAD HAD1 109.470 3.000
DDH CBD CAD HAD2 109.470 3.000
DDH CBD CAD C3D 109.470 3.000
DDH HAD1 CAD HAD2 107.900 3.000
DDH HAD1 CAD C3D 109.470 3.000
DDH HAD2 CAD C3D 109.470 3.000
DDH CAD C3D C4D 126.000 3.000
DDH CAD C3D C2D 126.000 3.000
DDH C4D C3D C2D 108.000 3.000
DDH C3D C4D CHA 117.000 3.000
DDH C3D C4D ND 108.000 3.000
DDH CHA C4D ND 108.000 3.000
DDH C4D CHA HHA 120.000 3.000
DDH C4D CHA C1A 120.000 3.000
DDH HHA CHA C1A 120.000 3.000
DDH C3D C2D CMD 126.000 3.000
DDH C3D C2D C1D 108.000 3.000
DDH CMD C2D C1D 126.000 3.000
DDH C2D CMD HMD3 109.470 3.000
DDH C2D CMD HMD2 109.470 3.000
DDH C2D CMD HMD1 109.470 3.000
DDH HMD3 CMD HMD2 109.470 3.000
DDH HMD3 CMD HMD1 109.470 3.000
DDH HMD2 CMD HMD1 109.470 3.000
DDH C2D C1D ND 108.000 3.000
DDH C2D C1D CHD 117.000 3.000
DDH ND C1D CHD 108.000 3.000
DDH C1D ND FE 109.500 3.000
DDH C1D ND C4D 109.500 3.000
DDH FE ND C4D 109.500 3.000
DDH C1D CHD HHD 120.000 3.000
DDH C1D CHD C4C 120.000 3.000
DDH HHD CHD C4C 120.000 3.000
DDH CHD C4C NC 108.000 3.000
DDH CHD C4C C3C 117.000 3.000
DDH NC C4C C3C 108.000 3.000
DDH C4C NC FE 126.000 3.000
DDH C4C NC C1C 108.000 3.000
DDH FE NC C1C 126.000 3.000
DDH NC FE NA 180.000 3.000
DDH NC FE NB 90.000 3.000
DDH NC FE ND 90.000 3.000
DDH NA FE NB 90.000 3.000
DDH NA FE ND 90.000 3.000
DDH NB FE ND 180.000 3.000
DDH C4C C3C CAC 117.000 3.000
DDH C4C C3C C2C 108.000 3.000
DDH CAC C3C C2C 117.000 3.000
DDH C3C CAC CBC 116.500 3.000
DDH C3C CAC OCC 120.500 3.000
DDH CBC CAC OCC 123.000 3.000
DDH CAC CBC HBC3 109.470 3.000
DDH CAC CBC HBC2 109.470 3.000
DDH CAC CBC HBC1 109.470 3.000
DDH HBC3 CBC HBC2 109.470 3.000
DDH HBC3 CBC HBC1 109.470 3.000
DDH HBC2 CBC HBC1 109.470 3.000
DDH C3C C2C CMC 126.000 3.000
DDH C3C C2C C1C 108.000 3.000
DDH CMC C2C C1C 126.000 3.000
DDH C2C CMC HMC3 109.470 3.000
DDH C2C CMC HMC2 109.470 3.000
DDH C2C CMC HMC1 109.470 3.000
DDH HMC3 CMC HMC2 109.470 3.000
DDH HMC3 CMC HMC1 109.470 3.000
DDH HMC2 CMC HMC1 109.470 3.000
DDH C2C C1C CHC 117.000 3.000
DDH C2C C1C NC 108.000 3.000
DDH CHC C1C NC 108.000 3.000
DDH C1C CHC HHC 120.000 3.000
DDH C1C CHC C4B 120.000 3.000
DDH HHC CHC C4B 120.000 3.000
DDH CHC C4B NB 108.000 3.000
DDH CHC C4B C3B 117.000 3.000
DDH NB C4B C3B 108.000 3.000
DDH C4B NB FE 126.000 3.000
DDH C4B NB C1B 108.000 3.000
DDH FE NB C1B 126.000 3.000
DDH C4B C3B CAB 117.000 3.000
DDH C4B C3B C2B 108.000 3.000
DDH CAB C3B C2B 117.000 3.000
DDH C3B CAB CBB 120.000 3.000
DDH C3B CAB OCB 120.000 3.000
DDH CBB CAB OCB 120.000 3.000
DDH CAB CBB HBB2 120.000 3.000
DDH CAB CBB HBB1 120.000 3.000
DDH HBB2 CBB HBB1 120.000 3.000
DDH CAB OCB HOCB 109.470 3.000
DDH C3B C2B CMB 126.000 3.000
DDH C3B C2B C1B 108.000 3.000
DDH CMB C2B C1B 126.000 3.000
DDH C2B CMB HMB3 109.470 3.000
DDH C2B CMB HMB2 109.470 3.000
DDH C2B CMB HMB1 109.470 3.000
DDH HMB3 CMB HMB2 109.470 3.000
DDH HMB3 CMB HMB1 109.470 3.000
DDH HMB2 CMB HMB1 109.470 3.000
DDH C2B C1B CHB 117.000 3.000
DDH C2B C1B NB 108.000 3.000
DDH CHB C1B NB 108.000 3.000
DDH C1B CHB HHB 120.000 3.000
DDH C1B CHB C4A 120.000 3.000
DDH HHB CHB C4A 120.000 3.000
DDH CHB C4A NA 108.000 3.000
DDH CHB C4A C3A 117.000 3.000
DDH NA C4A C3A 108.000 3.000
DDH C4A NA FE 126.000 3.000
DDH C4A NA C1A 108.000 3.000
DDH FE NA C1A 126.000 3.000
DDH C4A C3A CMA 126.000 3.000
DDH C4A C3A C2A 108.000 3.000
DDH CMA C3A C2A 126.000 3.000
DDH C3A CMA HMA3 109.470 3.000
DDH C3A CMA HMA2 109.470 3.000
DDH C3A CMA HMA1 109.470 3.000
DDH HMA3 CMA HMA2 109.470 3.000
DDH HMA3 CMA HMA1 109.470 3.000
DDH HMA2 CMA HMA1 109.470 3.000
DDH C3A C2A C1A 108.000 3.000
DDH C3A C2A CAA 126.000 3.000
DDH C1A C2A CAA 126.000 3.000
DDH C2A C1A NA 108.000 3.000
DDH C2A C1A CHA 117.000 3.000
DDH NA C1A CHA 108.000 3.000
DDH C2A CAA HAA1 109.470 3.000
DDH C2A CAA HAA2 109.470 3.000
DDH C2A CAA CBA 109.470 3.000
DDH HAA1 CAA HAA2 107.900 3.000
DDH HAA1 CAA CBA 109.470 3.000
DDH HAA2 CAA CBA 109.470 3.000
DDH CAA CBA HBA1 109.470 3.000
DDH CAA CBA HBA2 109.470 3.000
DDH CAA CBA CGA 109.470 3.000
DDH HBA1 CBA HBA2 107.900 3.000
DDH HBA1 CBA CGA 109.470 3.000
DDH HBA2 CBA CGA 109.470 3.000
DDH CBA CGA O1A 118.500 3.000
DDH CBA CGA O2A 118.500 3.000
DDH O1A CGA O2A 123.000 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
DDH var_1 O2D CGD CBD CAD 13.915 20.000 3
DDH var_2 CGD CBD CAD C3D 178.041 20.000 3
DDH var_3 CBD CAD C3D C2D 99.552 20.000 2
DDH CONST_1 CAD C3D C4D CHA 0.000 0.000 0
DDH var_4 C3D C4D CHA C1A 180.000 20.000 1
DDH CONST_2 CAD C3D C2D C1D 180.000 0.000 0
DDH var_5 C3D C2D CMD HMD1 89.082 20.000 1
DDH CONST_3 C3D C2D C1D CHD 180.000 0.000 0
DDH CONST_4 C2D C1D ND FE -150.000 0.000 0
DDH CONST_5 C1D ND C4D C3D 0.000 0.000 0
DDH var_6 C2D C1D CHD C4C 180.000 20.000 1
DDH var_7 C1D CHD C4C C3C 180.000 20.000 1
DDH CONST_6 CHD C4C NC FE 0.000 0.000 0
DDH CONST_7 C4C NC C1C C2C 0.000 0.000 0
DDH var_8 C1C NC FE NB 0.000 20.000 1
DDH var_9 C4A NA FE NB 0.000 20.000 1
DDH var_10 C4B NB FE NC 0.000 20.000 1
DDH var_11 C1D ND FE NC 0.000 20.000 1
DDH CONST_8 CHD C4C C3C C2C 180.000 0.000 0
DDH var_12 C4C C3C CAC OCC -35.000 20.000 1
DDH var_13 C3C CAC CBC HBC1 54.198 20.000 1
DDH CONST_9 C4C C3C C2C C1C 0.000 0.000 0
DDH var_14 C3C C2C CMC HMC1 -133.588 20.000 1
DDH CONST_10 C3C C2C C1C CHC 180.000 0.000 0
DDH var_15 C2C C1C CHC C4B 180.000 20.000 1
DDH var_16 C1C CHC C4B C3B 180.000 20.000 1
DDH CONST_11 CHC C4B NB FE -30.000 0.000 0
DDH CONST_12 C4B NB C1B C2B 0.000 0.000 0
DDH CONST_13 CHC C4B C3B C2B 180.000 0.000 0
DDH var_17 C4B C3B CAB OCB -52.798 20.000 1
DDH CONST_14 C3B CAB CBB HBB1 -8.872 0.000 0
DDH var_18 C3B CAB OCB HOCB 121.728 20.000 1
DDH CONST_15 C4B C3B C2B C1B 0.000 0.000 0
DDH var_19 C3B C2B CMB HMB1 -103.522 20.000 1
DDH CONST_16 C3B C2B C1B CHB 180.000 0.000 0
DDH var_20 C2B C1B CHB C4A 180.000 20.000 1
DDH var_21 C1B CHB C4A C3A 180.000 20.000 1
DDH CONST_17 CHB C4A NA FE -30.000 0.000 0
DDH CONST_18 C4A NA C1A C2A 0.000 0.000 0
DDH CONST_19 CHB C4A C3A C2A 180.000 0.000 0
DDH var_22 C4A C3A CMA HMA1 -118.699 20.000 1
DDH CONST_20 C4A C3A C2A CAA 180.000 0.000 0
DDH CONST_21 C3A C2A C1A NA 0.000 0.000 0
DDH var_23 C2A C1A CHA C4D 180.000 20.000 1
DDH var_24 C3A C2A CAA CBA -91.634 20.000 2
DDH var_25 C2A CAA CBA CGA 178.235 20.000 3
DDH var_26 CAA CBA CGA O2A 105.182 20.000 3
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
DDH chir_01 ND FE C4D C1D negativ
DDH chir_02 FE NC NA NB cross2
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
DDH plan-1 NA 0.020
DDH plan-1 FE 0.020
DDH plan-1 C1A 0.020
DDH plan-1 C4A 0.020
DDH plan-1 C2A 0.020
DDH plan-1 C3A 0.020
DDH plan-1 CHA 0.020
DDH plan-1 CHB 0.020
DDH plan-1 CAA 0.020
DDH plan-1 CMA 0.020
DDH plan-1 HHA 0.020
DDH plan-1 HHB 0.020
DDH plan-2 NB 0.020
DDH plan-2 FE 0.020
DDH plan-2 C1B 0.020
DDH plan-2 C4B 0.020
DDH plan-2 C2B 0.020
DDH plan-2 C3B 0.020
DDH plan-2 CHB 0.020
DDH plan-2 CHC 0.020
DDH plan-2 CMB 0.020
DDH plan-2 CAB 0.020
DDH plan-2 HHB 0.020
DDH plan-2 HHC 0.020
DDH plan-3 NC 0.020
DDH plan-3 FE 0.020
DDH plan-3 C1C 0.020
DDH plan-3 C4C 0.020
DDH plan-3 C2C 0.020
DDH plan-3 C3C 0.020
DDH plan-3 CHC 0.020
DDH plan-3 CHD 0.020
DDH plan-3 CMC 0.020
DDH plan-3 CAC 0.020
DDH plan-3 HHC 0.020
DDH plan-3 HHD 0.020
DDH plan-4 CHA 0.020
DDH plan-4 C1A 0.020
DDH plan-4 C4D 0.020
DDH plan-4 HHA 0.020
DDH plan-5 C4D 0.020
DDH plan-5 ND 0.020
DDH plan-5 CHA 0.020
DDH plan-5 C3D 0.020
DDH plan-5 C1D 0.020
DDH plan-5 C2D 0.020
DDH plan-5 CHD 0.020
DDH plan-5 CMD 0.020
DDH plan-5 CAD 0.020
DDH plan-5 HHA 0.020
DDH plan-5 HHD 0.020
DDH plan-6 CHB 0.020
DDH plan-6 C1B 0.020
DDH plan-6 C4A 0.020
DDH plan-6 HHB 0.020
DDH plan-7 CHC 0.020
DDH plan-7 C1C 0.020
DDH plan-7 C4B 0.020
DDH plan-7 HHC 0.020
DDH plan-8 CHD 0.020
DDH plan-8 C1D 0.020
DDH plan-8 C4C 0.020
DDH plan-8 HHD 0.020
DDH plan-9 CGA 0.020
DDH plan-9 CBA 0.020
DDH plan-9 O1A 0.020
DDH plan-9 O2A 0.020
DDH plan-10 CAB 0.020
DDH plan-10 C3B 0.020
DDH plan-10 OCB 0.020
DDH plan-10 CBB 0.020
DDH plan-10 HBB1 0.020
DDH plan-10 HBB2 0.020
DDH plan-11 CAC 0.020
DDH plan-11 C3C 0.020
DDH plan-11 OCC 0.020
DDH plan-11 CBC 0.020
DDH plan-12 CGD 0.020
DDH plan-12 CBD 0.020
DDH plan-12 O1D 0.020
DDH plan-12 O2D 0.020
# ------------------------------------------------------
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