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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
2RD 2RD '5-(dodecylthio)-1H-1,2,3-triazole-4-' non-polymer 47 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2RD
#
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
2RD OAB O OC -0.500 0.000 0.000 0.000
2RD CAS C C 0.000 -1.245 -0.123 0.000
2RD OAC O OC -0.500 -1.760 -1.264 0.001
2RD CAT C CR5 0.000 -2.099 1.067 -0.001
2RD NAP N NRD5 0.000 -1.676 2.346 -0.005
2RD NAO N NRD5 0.000 -2.688 3.140 0.002
2RD NAQ N NR15 0.000 -3.864 2.378 0.004
2RD HNAQ H H 0.000 -4.838 2.742 0.008
2RD CAU C CR5 0.000 -3.490 1.076 -0.001
2RD SAR S S2 0.000 -4.555 -0.329 0.000
2RD CAN C CH2 0.000 -6.165 0.497 -0.001
2RD HAN1 H H 0.000 -6.253 1.121 -0.893
2RD HAN2 H H 0.000 -6.253 1.123 0.890
2RD CAM C CH2 0.000 -7.277 -0.553 0.000
2RD HAM1 H H 0.000 -7.187 -1.177 0.892
2RD HAM2 H H 0.000 -7.187 -1.179 -0.891
2RD CAL C CH2 0.000 -8.638 0.145 -0.001
2RD HAL1 H H 0.000 -8.726 0.769 -0.893
2RD HAL2 H H 0.000 -8.726 0.771 0.890
2RD CAK C CH2 0.000 -9.751 -0.905 0.000
2RD HAK1 H H 0.000 -9.661 -1.529 0.892
2RD HAK2 H H 0.000 -9.661 -1.531 -0.891
2RD CAJ C CH2 0.000 -11.112 -0.207 -0.001
2RD HAJ1 H H 0.000 -11.199 0.417 -0.893
2RD HAJ2 H H 0.000 -11.199 0.419 0.890
2RD CAI C CH2 0.000 -12.225 -1.257 0.000
2RD HAI1 H H 0.000 -12.134 -1.881 0.892
2RD HAI2 H H 0.000 -12.135 -1.882 -0.891
2RD CAH C CH2 0.000 -13.586 -0.559 0.000
2RD HAH1 H H 0.000 -13.674 0.066 -0.891
2RD HAH2 H H 0.000 -13.674 0.066 0.891
2RD CAG C CH2 0.000 -14.698 -1.610 0.000
2RD HAG1 H H 0.000 -14.608 -2.234 0.891
2RD HAG2 H H 0.000 -14.608 -2.234 -0.891
2RD CAF C CH2 0.000 -16.059 -0.911 0.000
2RD HAF1 H H 0.000 -16.147 -0.286 -0.891
2RD HAF2 H H 0.000 -16.147 -0.286 0.891
2RD CAE C CH2 0.000 -17.171 -1.961 0.000
2RD HAE1 H H 0.000 -17.081 -2.586 0.891
2RD HAE2 H H 0.000 -17.081 -2.586 -0.891
2RD CAD C CH2 0.000 -18.533 -1.264 0.000
2RD HAD1 H H 0.000 -18.620 -0.639 -0.891
2RD HAD2 H H 0.000 -18.620 -0.639 0.891
2RD CAA C CH3 0.000 -19.645 -2.314 0.000
2RD HAA3 H H 0.000 -19.562 -2.922 -0.865
2RD HAA2 H H 0.000 -19.562 -2.922 0.865
2RD HAA1 H H 0.000 -20.591 -1.833 0.000
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
2RD OAB n/a CAS START
2RD CAS OAB CAT .
2RD OAC CAS . .
2RD CAT CAS CAU .
2RD NAP CAT NAO .
2RD NAO NAP NAQ .
2RD NAQ NAO HNAQ .
2RD HNAQ NAQ . .
2RD CAU CAT SAR .
2RD SAR CAU CAN .
2RD CAN SAR CAM .
2RD HAN1 CAN . .
2RD HAN2 CAN . .
2RD CAM CAN CAL .
2RD HAM1 CAM . .
2RD HAM2 CAM . .
2RD CAL CAM CAK .
2RD HAL1 CAL . .
2RD HAL2 CAL . .
2RD CAK CAL CAJ .
2RD HAK1 CAK . .
2RD HAK2 CAK . .
2RD CAJ CAK CAI .
2RD HAJ1 CAJ . .
2RD HAJ2 CAJ . .
2RD CAI CAJ CAH .
2RD HAI1 CAI . .
2RD HAI2 CAI . .
2RD CAH CAI CAG .
2RD HAH1 CAH . .
2RD HAH2 CAH . .
2RD CAG CAH CAF .
2RD HAG1 CAG . .
2RD HAG2 CAG . .
2RD CAF CAG CAE .
2RD HAF1 CAF . .
2RD HAF2 CAF . .
2RD CAE CAF CAD .
2RD HAE1 CAE . .
2RD HAE2 CAE . .
2RD CAD CAE CAA .
2RD HAD1 CAD . .
2RD HAD2 CAD . .
2RD CAA CAD HAA1 .
2RD HAA3 CAA . .
2RD HAA2 CAA . .
2RD HAA1 CAA . END
2RD CAU NAQ . 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
2RD CAA CAD single 1.513 0.020
2RD CAD CAE single 1.524 0.020
2RD CAE CAF single 1.524 0.020
2RD CAF CAG single 1.524 0.020
2RD CAG CAH single 1.524 0.020
2RD CAH CAI single 1.524 0.020
2RD CAI CAJ single 1.524 0.020
2RD CAJ CAK single 1.524 0.020
2RD CAK CAL single 1.524 0.020
2RD CAL CAM single 1.524 0.020
2RD CAM CAN single 1.524 0.020
2RD CAN SAR single 1.762 0.020
2RD SAR CAU single 1.745 0.020
2RD OAC CAS deloc 1.250 0.020
2RD CAT CAS single 1.490 0.020
2RD CAS OAB deloc 1.250 0.020
2RD CAU CAT double 1.490 0.020
2RD CAU NAQ single 1.340 0.020
2RD NAP CAT single 1.350 0.020
2RD NAQ NAO single 1.402 0.020
2RD NAO NAP double 1.404 0.020
2RD HAA1 CAA single 1.059 0.020
2RD HAA2 CAA single 1.059 0.020
2RD HAA3 CAA single 1.059 0.020
2RD HAD1 CAD single 1.092 0.020
2RD HAD2 CAD single 1.092 0.020
2RD HAE1 CAE single 1.092 0.020
2RD HAE2 CAE single 1.092 0.020
2RD HAF1 CAF single 1.092 0.020
2RD HAF2 CAF single 1.092 0.020
2RD HAG1 CAG single 1.092 0.020
2RD HAG2 CAG single 1.092 0.020
2RD HAH1 CAH single 1.092 0.020
2RD HAH2 CAH single 1.092 0.020
2RD HAI1 CAI single 1.092 0.020
2RD HAI2 CAI single 1.092 0.020
2RD HAJ1 CAJ single 1.092 0.020
2RD HAJ2 CAJ single 1.092 0.020
2RD HAK1 CAK single 1.092 0.020
2RD HAK2 CAK single 1.092 0.020
2RD HAL1 CAL single 1.092 0.020
2RD HAL2 CAL single 1.092 0.020
2RD HAM1 CAM single 1.092 0.020
2RD HAM2 CAM single 1.092 0.020
2RD HAN1 CAN single 1.092 0.020
2RD HAN2 CAN single 1.092 0.020
2RD HNAQ NAQ single 1.040 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
2RD OAB CAS OAC 123.000 3.000
2RD OAB CAS CAT 120.000 3.000
2RD OAC CAS CAT 120.000 3.000
2RD CAS CAT NAP 126.000 3.000
2RD CAS CAT CAU 117.000 3.000
2RD NAP CAT CAU 108.000 3.000
2RD CAT NAP NAO 108.000 3.000
2RD NAP NAO NAQ 108.000 3.000
2RD NAO NAQ HNAQ 108.000 3.000
2RD NAO NAQ CAU 108.000 3.000
2RD HNAQ NAQ CAU 126.000 3.000
2RD CAT CAU SAR 108.000 3.000
2RD CAT CAU NAQ 108.000 3.000
2RD SAR CAU NAQ 108.000 3.000
2RD CAU SAR CAN 100.005 3.000
2RD SAR CAN HAN1 109.500 3.000
2RD SAR CAN HAN2 109.500 3.000
2RD SAR CAN CAM 109.500 3.000
2RD HAN1 CAN HAN2 107.900 3.000
2RD HAN1 CAN CAM 109.470 3.000
2RD HAN2 CAN CAM 109.470 3.000
2RD CAN CAM HAM1 109.470 3.000
2RD CAN CAM HAM2 109.470 3.000
2RD CAN CAM CAL 111.000 3.000
2RD HAM1 CAM HAM2 107.900 3.000
2RD HAM1 CAM CAL 109.470 3.000
2RD HAM2 CAM CAL 109.470 3.000
2RD CAM CAL HAL1 109.470 3.000
2RD CAM CAL HAL2 109.470 3.000
2RD CAM CAL CAK 111.000 3.000
2RD HAL1 CAL HAL2 107.900 3.000
2RD HAL1 CAL CAK 109.470 3.000
2RD HAL2 CAL CAK 109.470 3.000
2RD CAL CAK HAK1 109.470 3.000
2RD CAL CAK HAK2 109.470 3.000
2RD CAL CAK CAJ 111.000 3.000
2RD HAK1 CAK HAK2 107.900 3.000
2RD HAK1 CAK CAJ 109.470 3.000
2RD HAK2 CAK CAJ 109.470 3.000
2RD CAK CAJ HAJ1 109.470 3.000
2RD CAK CAJ HAJ2 109.470 3.000
2RD CAK CAJ CAI 111.000 3.000
2RD HAJ1 CAJ HAJ2 107.900 3.000
2RD HAJ1 CAJ CAI 109.470 3.000
2RD HAJ2 CAJ CAI 109.470 3.000
2RD CAJ CAI HAI1 109.470 3.000
2RD CAJ CAI HAI2 109.470 3.000
2RD CAJ CAI CAH 111.000 3.000
2RD HAI1 CAI HAI2 107.900 3.000
2RD HAI1 CAI CAH 109.470 3.000
2RD HAI2 CAI CAH 109.470 3.000
2RD CAI CAH HAH1 109.470 3.000
2RD CAI CAH HAH2 109.470 3.000
2RD CAI CAH CAG 111.000 3.000
2RD HAH1 CAH HAH2 107.900 3.000
2RD HAH1 CAH CAG 109.470 3.000
2RD HAH2 CAH CAG 109.470 3.000
2RD CAH CAG HAG1 109.470 3.000
2RD CAH CAG HAG2 109.470 3.000
2RD CAH CAG CAF 111.000 3.000
2RD HAG1 CAG HAG2 107.900 3.000
2RD HAG1 CAG CAF 109.470 3.000
2RD HAG2 CAG CAF 109.470 3.000
2RD CAG CAF HAF1 109.470 3.000
2RD CAG CAF HAF2 109.470 3.000
2RD CAG CAF CAE 111.000 3.000
2RD HAF1 CAF HAF2 107.900 3.000
2RD HAF1 CAF CAE 109.470 3.000
2RD HAF2 CAF CAE 109.470 3.000
2RD CAF CAE HAE1 109.470 3.000
2RD CAF CAE HAE2 109.470 3.000
2RD CAF CAE CAD 111.000 3.000
2RD HAE1 CAE HAE2 107.900 3.000
2RD HAE1 CAE CAD 109.470 3.000
2RD HAE2 CAE CAD 109.470 3.000
2RD CAE CAD HAD1 109.470 3.000
2RD CAE CAD HAD2 109.470 3.000
2RD CAE CAD CAA 111.000 3.000
2RD HAD1 CAD HAD2 107.900 3.000
2RD HAD1 CAD CAA 109.470 3.000
2RD HAD2 CAD CAA 109.470 3.000
2RD CAD CAA HAA3 109.470 3.000
2RD CAD CAA HAA2 109.470 3.000
2RD CAD CAA HAA1 109.470 3.000
2RD HAA3 CAA HAA2 109.470 3.000
2RD HAA3 CAA HAA1 109.470 3.000
2RD HAA2 CAA HAA1 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
2RD var_1 OAB CAS CAT CAU -179.994 20.000 1
2RD CONST_1 CAS CAT NAP NAO 180.000 0.000 0
2RD CONST_2 CAT NAP NAO NAQ 0.000 0.000 0
2RD CONST_3 NAP NAO NAQ CAU 0.000 0.000 0
2RD CONST_4 CAS CAT CAU SAR 0.000 0.000 0
2RD CONST_5 CAT CAU NAQ NAO 0.000 0.000 0
2RD var_2 CAT CAU SAR CAN -179.986 20.000 1
2RD var_3 CAU SAR CAN CAM -179.988 20.000 1
2RD var_4 SAR CAN CAM CAL -179.994 20.000 3
2RD var_5 CAN CAM CAL CAK 180.000 20.000 3
2RD var_6 CAM CAL CAK CAJ -180.000 20.000 3
2RD var_7 CAL CAK CAJ CAI -180.000 20.000 3
2RD var_8 CAK CAJ CAI CAH 179.960 20.000 3
2RD var_9 CAJ CAI CAH CAG 179.960 20.000 3
2RD var_10 CAI CAH CAG CAF 180.000 20.000 3
2RD var_11 CAH CAG CAF CAE 180.000 20.000 3
2RD var_12 CAG CAF CAE CAD 180.000 20.000 3
2RD var_13 CAF CAE CAD CAA 180.000 20.000 3
2RD var_14 CAE CAD CAA HAA1 180.000 20.000 3
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
2RD plan-1 CAU 0.020
2RD plan-1 SAR 0.020
2RD plan-1 NAQ 0.020
2RD plan-1 CAT 0.020
2RD plan-1 NAO 0.020
2RD plan-1 NAP 0.020
2RD plan-1 HNAQ 0.020
2RD plan-1 CAS 0.020
2RD plan-2 CAS 0.020
2RD plan-2 CAT 0.020
2RD plan-2 OAC 0.020
2RD plan-2 OAB 0.020
# ------------------------------------------------------
|
