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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
DRS DRS '"(9S,12S)-9-(1-methylethyl)-7,10-dio' non-polymer 51 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRS
#
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
DRS OAC O O 0.000 0.000 0.000 0.000
DRS CAS C C 0.000 -0.604 -0.299 -1.009
DRS NAP N NH1 0.000 -1.863 0.175 -1.225
DRS HNAP H H 0.000 -2.388 -0.060 -2.055
DRS CAZ C CH1 0.000 -2.415 1.051 -0.171
DRS HAZ H H 0.000 -2.172 0.637 0.818
DRS CAX C CH1 0.000 -1.813 2.452 -0.302
DRS HAX H H 0.000 -1.966 2.822 -1.326
DRS CAB C CH3 0.000 -0.314 2.394 0.000
DRS HABB H H 0.000 0.180 1.848 -0.762
DRS HABA H H 0.000 0.078 3.377 0.039
DRS HAB H H 0.000 -0.159 1.915 0.932
DRS CAA C CH3 0.000 -2.496 3.396 0.688
DRS HAAB H H 0.000 -3.534 3.438 0.479
DRS HAAA H H 0.000 -2.349 3.041 1.675
DRS HAA H H 0.000 -2.079 4.366 0.597
DRS CAN C CH2 0.000 0.030 -1.197 -2.039
DRS HAN H H 0.000 1.031 -0.829 -2.275
DRS HANA H H 0.000 -0.579 -1.196 -2.946
DRS CAL C CH2 0.000 0.124 -2.621 -1.487
DRS HAL H H 0.000 0.152 -2.587 -0.396
DRS HALA H H 0.000 1.034 -3.096 -1.860
DRS CAK C CH2 0.000 -1.096 -3.424 -1.943
DRS HAK H H 0.000 -0.859 -3.952 -2.869
DRS HAKA H H 0.000 -1.934 -2.746 -2.116
DRS CAM C CH2 0.000 -1.473 -4.437 -0.859
DRS HAM H H 0.000 -1.357 -3.977 0.124
DRS HAMA H H 0.000 -0.817 -5.307 -0.932
DRS OH O O2 0.000 -2.830 -4.845 -1.039
DRS CZ C CR6 0.000 -3.792 -3.926 -0.765
DRS CE2 C CR16 0.000 -3.909 -3.400 0.513
DRS HE2 H H 0.000 -3.238 -3.728 1.297
DRS CD2 C CR16 0.000 -4.883 -2.458 0.785
DRS HD2 H H 0.000 -4.974 -2.047 1.783
DRS CE1 C CR16 0.000 -4.659 -3.508 -1.766
DRS HE1 H H 0.000 -4.574 -3.920 -2.764
DRS CD1 C CR16 0.000 -5.630 -2.566 -1.488
DRS HD1 H H 0.000 -6.305 -2.238 -2.269
DRS CG C CR6 0.000 -5.740 -2.040 -0.215
DRS CB C CH2 0.000 -6.796 -1.006 0.083
DRS HB H H 0.000 -7.252 -1.217 1.053
DRS HBA H H 0.000 -7.564 -1.033 -0.692
DRS CA C CH1 0.000 -6.148 0.381 0.114
DRS HA H H 0.000 -6.331 0.897 -0.839
DRS C C C 0.000 -6.728 1.187 1.248
DRS O O OC -0.500 -7.829 1.765 1.106
DRS OXT O OC -0.500 -6.110 1.279 2.332
DRS N N NH1 0.000 -4.688 0.208 0.320
DRS HN H H 0.000 -4.300 -0.527 0.893
DRS CAU C C 0.000 -3.910 1.129 -0.333
DRS OAE O O 0.000 -4.415 1.987 -1.026
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
DRS OAC n/a CAS START
DRS CAS OAC CAN .
DRS NAP CAS CAZ .
DRS HNAP NAP . .
DRS CAZ NAP CAX .
DRS HAZ CAZ . .
DRS CAX CAZ CAA .
DRS HAX CAX . .
DRS CAB CAX HAB .
DRS HABB CAB . .
DRS HABA CAB . .
DRS HAB CAB . .
DRS CAA CAX HAA .
DRS HAAB CAA . .
DRS HAAA CAA . .
DRS HAA CAA . .
DRS CAN CAS CAL .
DRS HAN CAN . .
DRS HANA CAN . .
DRS CAL CAN CAK .
DRS HAL CAL . .
DRS HALA CAL . .
DRS CAK CAL CAM .
DRS HAK CAK . .
DRS HAKA CAK . .
DRS CAM CAK OH .
DRS HAM CAM . .
DRS HAMA CAM . .
DRS OH CAM CZ .
DRS CZ OH CE1 .
DRS CE2 CZ CD2 .
DRS HE2 CE2 . .
DRS CD2 CE2 HD2 .
DRS HD2 CD2 . .
DRS CE1 CZ CD1 .
DRS HE1 CE1 . .
DRS CD1 CE1 CG .
DRS HD1 CD1 . .
DRS CG CD1 CB .
DRS CB CG CA .
DRS HB CB . .
DRS HBA CB . .
DRS CA CB N .
DRS HA CA . .
DRS C CA OXT .
DRS O C . .
DRS OXT C . .
DRS N CA CAU .
DRS HN N . .
DRS CAU N OAE .
DRS OAE CAU . END
DRS CAZ CAU . ADD
DRS CG CD2 . 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
DRS CAA CAX single 1.524 0.020
DRS CAB CAX single 1.524 0.020
DRS CAX CAZ single 1.524 0.020
DRS CAZ CAU single 1.500 0.020
DRS CAZ NAP single 1.450 0.020
DRS OAE CAU double 1.220 0.020
DRS CAU N single 1.330 0.020
DRS N CA single 1.450 0.020
DRS C CA single 1.500 0.020
DRS CA CB single 1.524 0.020
DRS OXT C deloc 1.250 0.020
DRS O C deloc 1.250 0.020
DRS CB CG single 1.511 0.020
DRS CG CD2 double 1.390 0.020
DRS CG CD1 single 1.390 0.020
DRS CD2 CE2 single 1.390 0.020
DRS CE2 CZ double 1.390 0.020
DRS CD1 CE1 double 1.390 0.020
DRS CE1 CZ single 1.390 0.020
DRS CZ OH single 1.370 0.020
DRS OH CAM single 1.426 0.020
DRS CAM CAK single 1.524 0.020
DRS CAK CAL single 1.524 0.020
DRS CAL CAN single 1.524 0.020
DRS CAN CAS single 1.510 0.020
DRS CAS OAC double 1.220 0.020
DRS NAP CAS single 1.330 0.020
DRS HAA CAA single 1.059 0.020
DRS HAAA CAA single 1.059 0.020
DRS HAAB CAA single 1.059 0.020
DRS HAX CAX single 1.099 0.020
DRS HAB CAB single 1.059 0.020
DRS HABA CAB single 1.059 0.020
DRS HABB CAB single 1.059 0.020
DRS HAZ CAZ single 1.099 0.020
DRS HN N single 1.010 0.020
DRS HA CA single 1.099 0.020
DRS HB CB single 1.092 0.020
DRS HBA CB single 1.092 0.020
DRS HD2 CD2 single 1.083 0.020
DRS HE2 CE2 single 1.083 0.020
DRS HD1 CD1 single 1.083 0.020
DRS HE1 CE1 single 1.083 0.020
DRS HAM CAM single 1.092 0.020
DRS HAMA CAM single 1.092 0.020
DRS HAK CAK single 1.092 0.020
DRS HAKA CAK single 1.092 0.020
DRS HAL CAL single 1.092 0.020
DRS HALA CAL single 1.092 0.020
DRS HAN CAN single 1.092 0.020
DRS HANA CAN single 1.092 0.020
DRS HNAP NAP single 1.010 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
DRS OAC CAS NAP 123.000 3.000
DRS OAC CAS CAN 120.500 3.000
DRS NAP CAS CAN 116.500 3.000
DRS CAS NAP HNAP 120.000 3.000
DRS CAS NAP CAZ 121.500 3.000
DRS HNAP NAP CAZ 118.500 3.000
DRS NAP CAZ HAZ 108.550 3.000
DRS NAP CAZ CAX 110.000 3.000
DRS NAP CAZ CAU 111.600 3.000
DRS HAZ CAZ CAX 108.340 3.000
DRS HAZ CAZ CAU 108.810 3.000
DRS CAX CAZ CAU 109.470 3.000
DRS CAZ CAX HAX 108.340 3.000
DRS CAZ CAX CAB 111.000 3.000
DRS CAZ CAX CAA 111.000 3.000
DRS HAX CAX CAB 108.340 3.000
DRS HAX CAX CAA 108.340 3.000
DRS CAB CAX CAA 111.000 3.000
DRS CAX CAB HABB 109.470 3.000
DRS CAX CAB HABA 109.470 3.000
DRS CAX CAB HAB 109.470 3.000
DRS HABB CAB HABA 109.470 3.000
DRS HABB CAB HAB 109.470 3.000
DRS HABA CAB HAB 109.470 3.000
DRS CAX CAA HAAB 109.470 3.000
DRS CAX CAA HAAA 109.470 3.000
DRS CAX CAA HAA 109.470 3.000
DRS HAAB CAA HAAA 109.470 3.000
DRS HAAB CAA HAA 109.470 3.000
DRS HAAA CAA HAA 109.470 3.000
DRS CAS CAN HAN 109.470 3.000
DRS CAS CAN HANA 109.470 3.000
DRS CAS CAN CAL 109.470 3.000
DRS HAN CAN HANA 107.900 3.000
DRS HAN CAN CAL 109.470 3.000
DRS HANA CAN CAL 109.470 3.000
DRS CAN CAL HAL 109.470 3.000
DRS CAN CAL HALA 109.470 3.000
DRS CAN CAL CAK 111.000 3.000
DRS HAL CAL HALA 107.900 3.000
DRS HAL CAL CAK 109.470 3.000
DRS HALA CAL CAK 109.470 3.000
DRS CAL CAK HAK 109.470 3.000
DRS CAL CAK HAKA 109.470 3.000
DRS CAL CAK CAM 111.000 3.000
DRS HAK CAK HAKA 107.900 3.000
DRS HAK CAK CAM 109.470 3.000
DRS HAKA CAK CAM 109.470 3.000
DRS CAK CAM HAM 109.470 3.000
DRS CAK CAM HAMA 109.470 3.000
DRS CAK CAM OH 109.470 3.000
DRS HAM CAM HAMA 107.900 3.000
DRS HAM CAM OH 109.470 3.000
DRS HAMA CAM OH 109.470 3.000
DRS CAM OH CZ 120.000 3.000
DRS OH CZ CE2 120.000 3.000
DRS OH CZ CE1 120.000 3.000
DRS CE2 CZ CE1 120.000 3.000
DRS CZ CE2 HE2 120.000 3.000
DRS CZ CE2 CD2 120.000 3.000
DRS HE2 CE2 CD2 120.000 3.000
DRS CE2 CD2 HD2 120.000 3.000
DRS CE2 CD2 CG 120.000 3.000
DRS HD2 CD2 CG 120.000 3.000
DRS CZ CE1 HE1 120.000 3.000
DRS CZ CE1 CD1 120.000 3.000
DRS HE1 CE1 CD1 120.000 3.000
DRS CE1 CD1 HD1 120.000 3.000
DRS CE1 CD1 CG 120.000 3.000
DRS HD1 CD1 CG 120.000 3.000
DRS CD1 CG CB 120.000 3.000
DRS CD1 CG CD2 120.000 3.000
DRS CB CG CD2 120.000 3.000
DRS CG CB HB 109.470 3.000
DRS CG CB HBA 109.470 3.000
DRS CG CB CA 109.470 3.000
DRS HB CB HBA 107.900 3.000
DRS HB CB CA 109.470 3.000
DRS HBA CB CA 109.470 3.000
DRS CB CA HA 108.340 3.000
DRS CB CA C 109.470 3.000
DRS CB CA N 110.000 3.000
DRS HA CA C 108.810 3.000
DRS HA CA N 108.550 3.000
DRS C CA N 111.600 3.000
DRS CA C O 118.500 3.000
DRS CA C OXT 118.500 3.000
DRS O C OXT 123.000 3.000
DRS CA N HN 118.500 3.000
DRS CA N CAU 121.500 3.000
DRS HN N CAU 120.000 3.000
DRS N CAU OAE 123.000 3.000
DRS N CAU CAZ 116.500 3.000
DRS OAE CAU CAZ 120.500 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
DRS CONST_1 OAC CAS NAP CAZ 0.000 0.000 0
DRS var_1 CAS NAP CAZ CAX 77.818 20.000 3
DRS var_2 NAP CAZ CAU N 89.880 20.000 3
DRS var_3 NAP CAZ CAX CAA 173.826 20.000 3
DRS var_4 CAZ CAX CAB HAB -52.330 20.000 3
DRS var_5 CAZ CAX CAA HAA -179.999 20.000 3
DRS var_6 OAC CAS CAN CAL 70.558 20.000 3
DRS var_7 CAS CAN CAL CAK 94.536 20.000 3
DRS var_8 CAN CAL CAK CAM -146.964 20.000 3
DRS var_9 CAL CAK CAM OH 159.710 20.000 3
DRS var_10 CAK CAM OH CZ -70.346 20.000 1
DRS var_11 CAM OH CZ CE1 118.702 20.000 1
DRS CONST_2 OH CZ CE2 CD2 180.000 0.000 0
DRS CONST_3 CZ CE2 CD2 CG 0.000 0.000 0
DRS CONST_4 OH CZ CE1 CD1 180.000 0.000 0
DRS CONST_5 CZ CE1 CD1 CG 0.000 0.000 0
DRS CONST_6 CE1 CD1 CG CB 180.000 0.000 0
DRS CONST_7 CD1 CG CD2 CE2 0.000 0.000 0
DRS var_12 CD1 CG CB CA -101.635 20.000 2
DRS var_13 CG CB CA N -19.671 20.000 3
DRS var_14 CB CA C OXT 98.784 20.000 3
DRS var_15 CB CA N CAU 145.129 20.000 3
DRS CONST_8 CA N CAU OAE 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
DRS chir_01 CAX CAA CAB CAZ negativ
DRS chir_02 CAZ CAX CAU NAP negativ
DRS chir_03 CA N C CB positiv
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
DRS plan-1 CAU 0.020
DRS plan-1 CAZ 0.020
DRS plan-1 OAE 0.020
DRS plan-1 N 0.020
DRS plan-1 HN 0.020
DRS plan-2 N 0.020
DRS plan-2 CAU 0.020
DRS plan-2 CA 0.020
DRS plan-2 HN 0.020
DRS plan-3 C 0.020
DRS plan-3 CA 0.020
DRS plan-3 OXT 0.020
DRS plan-3 O 0.020
DRS plan-4 CG 0.020
DRS plan-4 CB 0.020
DRS plan-4 CD2 0.020
DRS plan-4 CD1 0.020
DRS plan-4 CE2 0.020
DRS plan-4 CE1 0.020
DRS plan-4 CZ 0.020
DRS plan-4 HD2 0.020
DRS plan-4 HE2 0.020
DRS plan-4 HD1 0.020
DRS plan-4 HE1 0.020
DRS plan-4 OH 0.020
DRS plan-5 CAS 0.020
DRS plan-5 CAN 0.020
DRS plan-5 OAC 0.020
DRS plan-5 NAP 0.020
DRS plan-5 HNAP 0.020
DRS plan-6 NAP 0.020
DRS plan-6 CAZ 0.020
DRS plan-6 CAS 0.020
DRS plan-6 HNAP 0.020
# ------------------------------------------------------
|
