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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
LSR LSR '1,3,3-trimethyl-2-[(1E,3E)-3-methylp' non-polymer 39 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LSR
#
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
LSR CAM C CH3 0.000 0.000 0.000 0.000
LSR HAM H H 0.000 0.063 -0.910 0.539
LSR HAMA H H 0.000 0.806 0.059 -0.685
LSR HAMB H H 0.000 0.052 0.814 0.676
LSR CAL C CT 0.000 -1.325 0.053 -0.762
LSR CAH C CH3 0.000 -1.475 1.427 -1.417
LSR HAHB H H 0.000 -0.676 1.587 -2.094
LSR HAHA H H 0.000 -2.395 1.471 -1.942
LSR HAH H H 0.000 -1.460 2.179 -0.671
LSR CAP C CH2 0.000 -1.330 -1.033 -1.843
LSR HAP H H 0.000 -1.051 -1.995 -1.407
LSR HAPA H H 0.000 -0.625 -0.775 -2.635
LSR CAO C CH2 0.000 -2.746 -1.127 -2.426
LSR HAO H H 0.000 -2.747 -1.790 -3.294
LSR HAOA H H 0.000 -3.090 -0.135 -2.727
LSR CAN C CH2 0.000 -3.679 -1.689 -1.352
LSR HAN H H 0.000 -3.445 -2.743 -1.190
LSR HANA H H 0.000 -4.713 -1.595 -1.691
LSR CAJ C C 0.000 -3.501 -0.932 -0.067
LSR CAI C CH3 0.000 -4.577 -1.053 0.982
LSR HAIB H H 0.000 -5.086 -1.975 0.864
LSR HAIA H H 0.000 -4.139 -1.014 1.946
LSR HAI H H 0.000 -5.266 -0.255 0.876
LSR CAK C C 0.000 -2.459 -0.169 0.195
LSR CAB C C1 0.000 -2.409 0.508 1.494
LSR HAB H H 0.000 -1.575 0.343 2.155
LSR CAC C C1 0.000 -3.407 1.337 1.862
LSR HAC H H 0.000 -4.250 1.489 1.208
LSR CAD C C 0.000 -3.346 2.031 3.151
LSR CAA C CH3 0.000 -2.167 1.820 4.064
LSR HAAB H H 0.000 -1.304 1.609 3.487
LSR HAAA H H 0.000 -2.001 2.695 4.637
LSR HAA H H 0.000 -2.363 1.006 4.714
LSR CAE C C1 0.000 -4.333 2.849 3.514
LSR HAE H H 0.000 -5.175 3.001 2.860
LSR CAF C CH3 0.000 -4.270 3.564 4.839
LSR H24 H H 0.000 -3.406 4.175 4.869
LSR HAFA H H 0.000 -5.133 4.165 4.956
LSR HAF H H 0.000 -4.226 2.851 5.621
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
LSR CAM n/a CAL START
LSR HAM CAM . .
LSR HAMA CAM . .
LSR HAMB CAM . .
LSR CAL CAM CAK .
LSR CAH CAL HAH .
LSR HAHB CAH . .
LSR HAHA CAH . .
LSR HAH CAH . .
LSR CAP CAL CAO .
LSR HAP CAP . .
LSR HAPA CAP . .
LSR CAO CAP CAN .
LSR HAO CAO . .
LSR HAOA CAO . .
LSR CAN CAO CAJ .
LSR HAN CAN . .
LSR HANA CAN . .
LSR CAJ CAN CAI .
LSR CAI CAJ HAI .
LSR HAIB CAI . .
LSR HAIA CAI . .
LSR HAI CAI . .
LSR CAK CAL CAB .
LSR CAB CAK CAC .
LSR HAB CAB . .
LSR CAC CAB CAD .
LSR HAC CAC . .
LSR CAD CAC CAE .
LSR CAA CAD HAA .
LSR HAAB CAA . .
LSR HAAA CAA . .
LSR HAA CAA . .
LSR CAE CAD CAF .
LSR HAE CAE . .
LSR CAF CAE HAF .
LSR H24 CAF . .
LSR HAFA CAF . .
LSR HAF CAF . END
LSR CAK CAJ . 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
LSR CAF CAE single 1.510 0.020
LSR CAE CAD double 1.340 0.020
LSR HAE CAE single 1.077 0.020
LSR CAA CAD single 1.500 0.020
LSR CAD CAC single 1.475 0.020
LSR HAA CAA single 1.059 0.020
LSR HAAA CAA single 1.059 0.020
LSR HAAB CAA single 1.059 0.020
LSR CAC CAB double 1.330 0.020
LSR HAC CAC single 1.077 0.020
LSR CAB CAK single 1.475 0.020
LSR HAB CAB single 1.077 0.020
LSR CAK CAJ double 1.330 0.020
LSR CAK CAL single 1.507 0.020
LSR CAI CAJ single 1.500 0.020
LSR CAJ CAN single 1.510 0.020
LSR HAI CAI single 1.059 0.020
LSR HAIA CAI single 1.059 0.020
LSR HAIB CAI single 1.059 0.020
LSR CAN CAO single 1.524 0.020
LSR HAN CAN single 1.092 0.020
LSR HANA CAN single 1.092 0.020
LSR CAO CAP single 1.524 0.020
LSR HAO CAO single 1.092 0.020
LSR HAOA CAO single 1.092 0.020
LSR CAP CAL single 1.524 0.020
LSR HAP CAP single 1.092 0.020
LSR HAPA CAP single 1.092 0.020
LSR CAH CAL single 1.524 0.020
LSR CAL CAM single 1.524 0.020
LSR HAH CAH single 1.059 0.020
LSR HAHA CAH single 1.059 0.020
LSR HAHB CAH single 1.059 0.020
LSR HAM CAM single 1.059 0.020
LSR HAMA CAM single 1.059 0.020
LSR HAMB CAM single 1.059 0.020
LSR HAF CAF single 1.059 0.020
LSR HAFA CAF single 1.059 0.020
LSR H24 CAF single 1.059 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
LSR HAM CAM HAMA 109.470 3.000
LSR HAM CAM HAMB 109.470 3.000
LSR HAMA CAM HAMB 109.470 3.000
LSR HAM CAM CAL 109.470 3.000
LSR HAMA CAM CAL 109.470 3.000
LSR HAMB CAM CAL 109.470 3.000
LSR CAM CAL CAH 111.000 3.000
LSR CAM CAL CAP 111.000 3.000
LSR CAM CAL CAK 109.470 3.000
LSR CAH CAL CAP 111.000 3.000
LSR CAH CAL CAK 109.470 3.000
LSR CAP CAL CAK 109.470 3.000
LSR CAL CAH HAHB 109.470 3.000
LSR CAL CAH HAHA 109.470 3.000
LSR CAL CAH HAH 109.470 3.000
LSR HAHB CAH HAHA 109.470 3.000
LSR HAHB CAH HAH 109.470 3.000
LSR HAHA CAH HAH 109.470 3.000
LSR CAL CAP HAP 109.470 3.000
LSR CAL CAP HAPA 109.470 3.000
LSR CAL CAP CAO 111.000 3.000
LSR HAP CAP HAPA 107.900 3.000
LSR HAP CAP CAO 109.470 3.000
LSR HAPA CAP CAO 109.470 3.000
LSR CAP CAO HAO 109.470 3.000
LSR CAP CAO HAOA 109.470 3.000
LSR CAP CAO CAN 111.000 3.000
LSR HAO CAO HAOA 107.900 3.000
LSR HAO CAO CAN 109.470 3.000
LSR HAOA CAO CAN 109.470 3.000
LSR CAO CAN HAN 109.470 3.000
LSR CAO CAN HANA 109.470 3.000
LSR CAO CAN CAJ 109.470 3.000
LSR HAN CAN HANA 107.900 3.000
LSR HAN CAN CAJ 109.470 3.000
LSR HANA CAN CAJ 109.470 3.000
LSR CAN CAJ CAI 120.000 3.000
LSR CAN CAJ CAK 120.000 3.000
LSR CAI CAJ CAK 120.000 3.000
LSR CAJ CAI HAIB 109.470 3.000
LSR CAJ CAI HAIA 109.470 3.000
LSR CAJ CAI HAI 109.470 3.000
LSR HAIB CAI HAIA 109.470 3.000
LSR HAIB CAI HAI 109.470 3.000
LSR HAIA CAI HAI 109.470 3.000
LSR CAL CAK CAB 120.000 3.000
LSR CAL CAK CAJ 120.000 3.000
LSR CAB CAK CAJ 120.000 3.000
LSR CAK CAB HAB 120.000 3.000
LSR CAK CAB CAC 120.000 3.000
LSR HAB CAB CAC 120.000 3.000
LSR CAB CAC HAC 120.000 3.000
LSR CAB CAC CAD 120.000 3.000
LSR HAC CAC CAD 120.000 3.000
LSR CAC CAD CAA 120.000 3.000
LSR CAC CAD CAE 120.000 3.000
LSR CAA CAD CAE 120.000 3.000
LSR CAD CAA HAAB 109.470 3.000
LSR CAD CAA HAAA 109.470 3.000
LSR CAD CAA HAA 109.470 3.000
LSR HAAB CAA HAAA 109.470 3.000
LSR HAAB CAA HAA 109.470 3.000
LSR HAAA CAA HAA 109.470 3.000
LSR CAD CAE HAE 120.000 3.000
LSR CAD CAE CAF 120.500 3.000
LSR HAE CAE CAF 120.000 3.000
LSR CAE CAF H24 109.470 3.000
LSR CAE CAF HAFA 109.470 3.000
LSR CAE CAF HAF 109.470 3.000
LSR H24 CAF HAFA 109.470 3.000
LSR H24 CAF HAF 109.470 3.000
LSR HAFA CAF HAF 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
LSR var_1 HAMB CAM CAL CAK -65.589 20.000 1
LSR var_2 CAM CAL CAH HAH -59.651 20.000 1
LSR var_3 CAM CAL CAP CAO 180.000 20.000 1
LSR var_4 CAL CAP CAO CAN -60.000 20.000 3
LSR var_5 CAP CAO CAN CAJ 60.000 20.000 3
LSR var_6 CAO CAN CAJ CAI 150.000 20.000 3
LSR var_7 CAN CAJ CAI HAI -94.095 20.000 1
LSR var_8 CAM CAL CAK CAB 30.000 20.000 1
LSR var_9 CAL CAK CAJ CAN 0.000 20.000 1
LSR var_10 CAL CAK CAB CAC 122.211 20.000 1
LSR CONST_1 CAK CAB CAC CAD -178.972 0.000 0
LSR var_11 CAB CAC CAD CAE 179.989 20.000 1
LSR var_12 CAC CAD CAA HAA -90.055 20.000 1
LSR CONST_2 CAC CAD CAE CAF -179.975 0.000 0
LSR var_13 CAD CAE CAF HAF -59.956 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
LSR chir_01 CAL CAK CAP CAH 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
LSR plan-1 CAE 0.020
LSR plan-1 CAF 0.020
LSR plan-1 CAD 0.020
LSR plan-1 HAE 0.020
LSR plan-1 CAA 0.020
LSR plan-1 CAC 0.020
LSR plan-1 HAC 0.020
LSR plan-2 CAC 0.020
LSR plan-2 CAD 0.020
LSR plan-2 CAB 0.020
LSR plan-2 HAC 0.020
LSR plan-2 CAK 0.020
LSR plan-2 HAB 0.020
LSR plan-3 CAK 0.020
LSR plan-3 CAB 0.020
LSR plan-3 CAJ 0.020
LSR plan-3 CAL 0.020
LSR plan-3 HAB 0.020
LSR plan-4 CAJ 0.020
LSR plan-4 CAK 0.020
LSR plan-4 CAI 0.020
LSR plan-4 CAN 0.020
# ------------------------------------------------------
|
