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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
AX5 AX5 '6-(benzylsulfanyl)pyrimidine-2,4-dia' non-polymer 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX5
#
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
AX5 NAA N NH2 0.000 0.000 0.000 0.000
AX5 HNAC H H 0.000 0.279 -0.977 0.000
AX5 HNAD H H 0.000 0.721 0.716 -0.001
AX5 C6 C CR6 0.000 -1.342 0.350 0.001
AX5 C5 C CR16 0.000 -2.326 -0.634 0.002
AX5 H5 H H 0.000 -2.061 -1.684 0.001
AX5 N1 N NRD6 0.000 -1.705 1.630 0.002
AX5 C2 C CR6 0.000 -2.985 1.973 0.003
AX5 NAB N NH2 0.000 -3.323 3.315 0.004
AX5 HNAA H H 0.000 -4.298 3.601 0.005
AX5 HNAB H H 0.000 -2.601 4.029 0.004
AX5 N3 N NRD6 0.000 -3.949 1.064 0.005
AX5 C4 C CR6 0.000 -3.660 -0.236 0.003
AX5 SAL S S2 0.000 -4.951 -1.436 -0.002
AX5 CAI C CH2 0.000 -6.395 -0.345 0.003
AX5 HAI H H 0.000 -6.374 0.290 -0.885
AX5 HAIA H H 0.000 -6.374 0.281 0.897
AX5 CAN C CR6 0.000 -7.652 -1.177 -0.002
AX5 CAF C CR16 0.000 -8.229 -1.563 1.193
AX5 HAF H H 0.000 -7.777 -1.269 2.133
AX5 CAG C CR16 0.000 -8.229 -1.552 -1.200
AX5 HAG H H 0.000 -7.777 -1.249 -2.137
AX5 CAE C CR16 0.000 -9.382 -2.313 -1.205
AX5 HAE H H 0.000 -9.835 -2.606 -2.144
AX5 CAC C CR16 0.000 -9.959 -2.700 -0.010
AX5 HAC H H 0.000 -10.862 -3.297 -0.012
AX5 CAD C CR16 0.000 -9.382 -2.326 1.189
AX5 HAD H H 0.000 -9.833 -2.629 2.125
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
AX5 NAA n/a C6 START
AX5 HNAC NAA . .
AX5 HNAD NAA . .
AX5 C6 NAA N1 .
AX5 C5 C6 H5 .
AX5 H5 C5 . .
AX5 N1 C6 C2 .
AX5 C2 N1 N3 .
AX5 NAB C2 HNAB .
AX5 HNAA NAB . .
AX5 HNAB NAB . .
AX5 N3 C2 C4 .
AX5 C4 N3 SAL .
AX5 SAL C4 CAI .
AX5 CAI SAL CAN .
AX5 HAI CAI . .
AX5 HAIA CAI . .
AX5 CAN CAI CAG .
AX5 CAF CAN HAF .
AX5 HAF CAF . .
AX5 CAG CAN CAE .
AX5 HAG CAG . .
AX5 CAE CAG CAC .
AX5 HAE CAE . .
AX5 CAC CAE CAD .
AX5 HAC CAC . .
AX5 CAD CAC HAD .
AX5 HAD CAD . END
AX5 C4 C5 . ADD
AX5 CAF CAD . 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
AX5 C4 C5 double 1.390 0.020
AX5 C4 N3 single 1.350 0.020
AX5 SAL C4 single 1.695 0.020
AX5 C5 C6 single 1.390 0.020
AX5 N1 C6 double 1.350 0.020
AX5 C6 NAA single 1.355 0.020
AX5 C2 N1 single 1.350 0.020
AX5 N3 C2 double 1.350 0.020
AX5 CAF CAD double 1.390 0.020
AX5 CAF CAN single 1.390 0.020
AX5 CAD CAC single 1.390 0.020
AX5 CAC CAE double 1.390 0.020
AX5 CAE CAG single 1.390 0.020
AX5 CAG CAN double 1.390 0.020
AX5 CAN CAI single 1.511 0.020
AX5 CAI SAL single 1.762 0.020
AX5 NAB C2 single 1.355 0.020
AX5 H5 C5 single 1.083 0.020
AX5 HAF CAF single 1.083 0.020
AX5 HAD CAD single 1.083 0.020
AX5 HAC CAC single 1.083 0.020
AX5 HAE CAE single 1.083 0.020
AX5 HAG CAG single 1.083 0.020
AX5 HAI CAI single 1.092 0.020
AX5 HAIA CAI single 1.092 0.020
AX5 HNAB NAB single 1.010 0.020
AX5 HNAA NAB single 1.010 0.020
AX5 HNAC NAA single 1.010 0.020
AX5 HNAD NAA 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
AX5 HNAC NAA HNAD 120.000 3.000
AX5 HNAC NAA C6 120.000 3.000
AX5 HNAD NAA C6 120.000 3.000
AX5 NAA C6 C5 120.000 3.000
AX5 NAA C6 N1 120.000 3.000
AX5 C5 C6 N1 120.000 3.000
AX5 C6 C5 H5 120.000 3.000
AX5 C6 C5 C4 120.000 3.000
AX5 H5 C5 C4 120.000 3.000
AX5 C6 N1 C2 120.000 3.000
AX5 N1 C2 NAB 120.000 3.000
AX5 N1 C2 N3 120.000 3.000
AX5 NAB C2 N3 120.000 3.000
AX5 C2 NAB HNAA 120.000 3.000
AX5 C2 NAB HNAB 120.000 3.000
AX5 HNAA NAB HNAB 120.000 3.000
AX5 C2 N3 C4 120.000 3.000
AX5 N3 C4 SAL 120.000 3.000
AX5 N3 C4 C5 120.000 3.000
AX5 SAL C4 C5 120.000 3.000
AX5 C4 SAL CAI 100.024 3.000
AX5 SAL CAI HAI 109.500 3.000
AX5 SAL CAI HAIA 109.500 3.000
AX5 SAL CAI CAN 109.500 3.000
AX5 HAI CAI HAIA 107.900 3.000
AX5 HAI CAI CAN 109.470 3.000
AX5 HAIA CAI CAN 109.470 3.000
AX5 CAI CAN CAF 120.000 3.000
AX5 CAI CAN CAG 120.000 3.000
AX5 CAF CAN CAG 120.000 3.000
AX5 CAN CAF HAF 120.000 3.000
AX5 CAN CAF CAD 120.000 3.000
AX5 HAF CAF CAD 120.000 3.000
AX5 CAN CAG HAG 120.000 3.000
AX5 CAN CAG CAE 120.000 3.000
AX5 HAG CAG CAE 120.000 3.000
AX5 CAG CAE HAE 120.000 3.000
AX5 CAG CAE CAC 120.000 3.000
AX5 HAE CAE CAC 120.000 3.000
AX5 CAE CAC HAC 120.000 3.000
AX5 CAE CAC CAD 120.000 3.000
AX5 HAC CAC CAD 120.000 3.000
AX5 CAC CAD HAD 120.000 3.000
AX5 CAC CAD CAF 120.000 3.000
AX5 HAD CAD CAF 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
AX5 CONST_1 HNAD NAA C6 N1 -0.090 0.000 0
AX5 CONST_2 NAA C6 C5 C4 180.000 0.000 0
AX5 CONST_3 NAA C6 N1 C2 180.000 0.000 0
AX5 CONST_4 C6 N1 C2 N3 0.000 0.000 0
AX5 CONST_5 N1 C2 NAB HNAB 0.016 0.000 0
AX5 CONST_6 N1 C2 N3 C4 0.000 0.000 0
AX5 CONST_7 C2 N3 C4 SAL 180.000 0.000 0
AX5 CONST_8 N3 C4 C5 C6 0.000 0.000 0
AX5 var_1 N3 C4 SAL CAI -0.242 20.000 1
AX5 var_2 C4 SAL CAI CAN 179.978 20.000 1
AX5 var_3 SAL CAI CAN CAG -90.048 20.000 2
AX5 CONST_9 CAI CAN CAF CAD 180.000 0.000 0
AX5 CONST_10 CAN CAF CAD CAC 0.000 0.000 0
AX5 CONST_11 CAI CAN CAG CAE 180.000 0.000 0
AX5 CONST_12 CAN CAG CAE CAC 0.000 0.000 0
AX5 CONST_13 CAG CAE CAC CAD 0.000 0.000 0
AX5 CONST_14 CAE CAC CAD CAF 0.000 0.000 0
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
AX5 plan-1 C4 0.020
AX5 plan-1 C5 0.020
AX5 plan-1 N3 0.020
AX5 plan-1 SAL 0.020
AX5 plan-1 C6 0.020
AX5 plan-1 N1 0.020
AX5 plan-1 C2 0.020
AX5 plan-1 H5 0.020
AX5 plan-1 NAA 0.020
AX5 plan-1 NAB 0.020
AX5 plan-1 HNAC 0.020
AX5 plan-1 HNAD 0.020
AX5 plan-1 HNAA 0.020
AX5 plan-1 HNAB 0.020
AX5 plan-2 CAF 0.020
AX5 plan-2 CAD 0.020
AX5 plan-2 CAN 0.020
AX5 plan-2 HAF 0.020
AX5 plan-2 CAC 0.020
AX5 plan-2 CAE 0.020
AX5 plan-2 CAG 0.020
AX5 plan-2 HAD 0.020
AX5 plan-2 HAC 0.020
AX5 plan-2 HAE 0.020
AX5 plan-2 HAG 0.020
AX5 plan-2 CAI 0.020
AX5 plan-3 NAB 0.020
AX5 plan-3 C2 0.020
AX5 plan-3 HNAB 0.020
AX5 plan-3 HNAA 0.020
AX5 plan-4 NAA 0.020
AX5 plan-4 C6 0.020
AX5 plan-4 HNAC 0.020
AX5 plan-4 HNAD 0.020
# ------------------------------------------------------
|
