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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
AX4 AX4 '6-[(4-methylphenyl)sulfanyl]pyrimidi' non-polymer 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX4
#
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
AX4 NAB N NH2 0.000 0.000 0.000 0.000
AX4 HNAB H H 0.000 0.393 -0.936 0.037
AX4 HNAD H H 0.000 0.631 0.796 -0.011
AX4 C6 C CR6 0.000 -1.373 0.188 -0.035
AX4 C5 C CR16 0.000 -2.235 -0.905 -0.021
AX4 H5 H H 0.000 -1.848 -1.915 0.018
AX4 N1 N NRD6 0.000 -1.885 1.416 -0.082
AX4 C2 C CR6 0.000 -3.196 1.603 -0.114
AX4 NAC N NH2 0.000 -3.690 2.895 -0.162
AX4 HNAA H H 0.000 -4.691 3.064 -0.188
AX4 HNAC H H 0.000 -3.058 3.689 -0.172
AX4 N3 N NRD6 0.000 -4.045 0.588 -0.103
AX4 C4 C CR6 0.000 -3.605 -0.669 -0.057
AX4 SAK S S2 0.000 -4.744 -2.013 -0.049
AX4 CAO C CR6 0.000 -6.307 -1.209 0.078
AX4 CAF C CR16 0.000 -7.035 -0.916 -1.068
AX4 HAF H H 0.000 -6.643 -1.181 -2.042
AX4 CAG C CR16 0.000 -6.814 -0.866 1.326
AX4 HAG H H 0.000 -6.249 -1.093 2.222
AX4 CAE C CR16 0.000 -8.038 -0.236 1.422
AX4 HAE H H 0.000 -8.434 0.031 2.394
AX4 CAL C CR6 0.000 -8.761 0.055 0.279
AX4 CAA C CH3 0.000 -10.097 0.743 0.387
AX4 HAAB H H 0.000 -10.104 1.366 1.243
AX4 HAAA H H 0.000 -10.263 1.330 -0.478
AX4 HAA H H 0.000 -10.862 0.016 0.474
AX4 CAD C CR16 0.000 -8.259 -0.286 -0.965
AX4 HAD H H 0.000 -8.827 -0.058 -1.858
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
AX4 NAB n/a C6 START
AX4 HNAB NAB . .
AX4 HNAD NAB . .
AX4 C6 NAB N1 .
AX4 C5 C6 H5 .
AX4 H5 C5 . .
AX4 N1 C6 C2 .
AX4 C2 N1 N3 .
AX4 NAC C2 HNAC .
AX4 HNAA NAC . .
AX4 HNAC NAC . .
AX4 N3 C2 C4 .
AX4 C4 N3 SAK .
AX4 SAK C4 CAO .
AX4 CAO SAK CAG .
AX4 CAF CAO HAF .
AX4 HAF CAF . .
AX4 CAG CAO CAE .
AX4 HAG CAG . .
AX4 CAE CAG CAL .
AX4 HAE CAE . .
AX4 CAL CAE CAD .
AX4 CAA CAL HAA .
AX4 HAAB CAA . .
AX4 HAAA CAA . .
AX4 HAA CAA . .
AX4 CAD CAL HAD .
AX4 HAD CAD . END
AX4 C4 C5 . ADD
AX4 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
AX4 C4 C5 double 1.390 0.020
AX4 C4 N3 single 1.350 0.020
AX4 SAK C4 single 1.695 0.020
AX4 C5 C6 single 1.390 0.020
AX4 N1 C6 double 1.350 0.020
AX4 C6 NAB single 1.355 0.020
AX4 C2 N1 single 1.350 0.020
AX4 N3 C2 double 1.350 0.020
AX4 CAF CAD double 1.390 0.020
AX4 CAF CAO single 1.390 0.020
AX4 CAD CAL single 1.390 0.020
AX4 CAA CAL single 1.506 0.020
AX4 CAL CAE double 1.390 0.020
AX4 CAE CAG single 1.390 0.020
AX4 CAG CAO double 1.390 0.020
AX4 CAO SAK single 1.695 0.020
AX4 NAC C2 single 1.355 0.020
AX4 H5 C5 single 1.083 0.020
AX4 HAF CAF single 1.083 0.020
AX4 HAD CAD single 1.083 0.020
AX4 HAA CAA single 1.059 0.020
AX4 HAAA CAA single 1.059 0.020
AX4 HAAB CAA single 1.059 0.020
AX4 HAE CAE single 1.083 0.020
AX4 HAG CAG single 1.083 0.020
AX4 HNAC NAC single 1.010 0.020
AX4 HNAA NAC single 1.010 0.020
AX4 HNAB NAB single 1.010 0.020
AX4 HNAD NAB 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
AX4 HNAB NAB HNAD 120.000 3.000
AX4 HNAB NAB C6 120.000 3.000
AX4 HNAD NAB C6 120.000 3.000
AX4 NAB C6 C5 120.000 3.000
AX4 NAB C6 N1 120.000 3.000
AX4 C5 C6 N1 120.000 3.000
AX4 C6 C5 H5 120.000 3.000
AX4 C6 C5 C4 120.000 3.000
AX4 H5 C5 C4 120.000 3.000
AX4 C6 N1 C2 120.000 3.000
AX4 N1 C2 NAC 120.000 3.000
AX4 N1 C2 N3 120.000 3.000
AX4 NAC C2 N3 120.000 3.000
AX4 C2 NAC HNAA 120.000 3.000
AX4 C2 NAC HNAC 120.000 3.000
AX4 HNAA NAC HNAC 120.000 3.000
AX4 C2 N3 C4 120.000 3.000
AX4 N3 C4 SAK 120.000 3.000
AX4 N3 C4 C5 120.000 3.000
AX4 SAK C4 C5 120.000 3.000
AX4 C4 SAK CAO 103.014 3.000
AX4 SAK CAO CAF 120.000 3.000
AX4 SAK CAO CAG 120.000 3.000
AX4 CAF CAO CAG 120.000 3.000
AX4 CAO CAF HAF 120.000 3.000
AX4 CAO CAF CAD 120.000 3.000
AX4 HAF CAF CAD 120.000 3.000
AX4 CAO CAG HAG 120.000 3.000
AX4 CAO CAG CAE 120.000 3.000
AX4 HAG CAG CAE 120.000 3.000
AX4 CAG CAE HAE 120.000 3.000
AX4 CAG CAE CAL 120.000 3.000
AX4 HAE CAE CAL 120.000 3.000
AX4 CAE CAL CAA 120.000 3.000
AX4 CAE CAL CAD 120.000 3.000
AX4 CAA CAL CAD 120.000 3.000
AX4 CAL CAA HAAB 109.470 3.000
AX4 CAL CAA HAAA 109.470 3.000
AX4 CAL CAA HAA 109.470 3.000
AX4 HAAB CAA HAAA 109.470 3.000
AX4 HAAB CAA HAA 109.470 3.000
AX4 HAAA CAA HAA 109.470 3.000
AX4 CAL CAD HAD 120.000 3.000
AX4 CAL CAD CAF 120.000 3.000
AX4 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
AX4 CONST_1 HNAD NAB C6 N1 -0.055 0.000 0
AX4 CONST_2 NAB C6 C5 C4 180.000 0.000 0
AX4 CONST_3 NAB C6 N1 C2 180.000 0.000 0
AX4 CONST_4 C6 N1 C2 N3 0.000 0.000 0
AX4 CONST_5 N1 C2 NAC HNAC -0.014 0.000 0
AX4 CONST_6 N1 C2 N3 C4 0.000 0.000 0
AX4 CONST_7 C2 N3 C4 SAK 180.000 0.000 0
AX4 CONST_8 N3 C4 C5 C6 0.000 0.000 0
AX4 var_1 N3 C4 SAK CAO -6.327 20.000 1
AX4 var_2 C4 SAK CAO CAG -85.851 20.000 1
AX4 CONST_9 SAK CAO CAF CAD 180.000 0.000 0
AX4 CONST_10 CAO CAF CAD CAL 0.000 0.000 0
AX4 CONST_11 SAK CAO CAG CAE 180.000 0.000 0
AX4 CONST_12 CAO CAG CAE CAL 0.000 0.000 0
AX4 CONST_13 CAG CAE CAL CAD 0.000 0.000 0
AX4 var_3 CAE CAL CAA HAA -89.991 20.000 1
AX4 CONST_14 CAE CAL 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
AX4 plan-1 C4 0.020
AX4 plan-1 C5 0.020
AX4 plan-1 N3 0.020
AX4 plan-1 SAK 0.020
AX4 plan-1 C6 0.020
AX4 plan-1 N1 0.020
AX4 plan-1 C2 0.020
AX4 plan-1 H5 0.020
AX4 plan-1 NAB 0.020
AX4 plan-1 NAC 0.020
AX4 plan-1 HNAB 0.020
AX4 plan-1 HNAD 0.020
AX4 plan-1 HNAA 0.020
AX4 plan-1 HNAC 0.020
AX4 plan-2 CAF 0.020
AX4 plan-2 CAD 0.020
AX4 plan-2 CAO 0.020
AX4 plan-2 HAF 0.020
AX4 plan-2 CAL 0.020
AX4 plan-2 CAE 0.020
AX4 plan-2 CAG 0.020
AX4 plan-2 HAD 0.020
AX4 plan-2 CAA 0.020
AX4 plan-2 HAE 0.020
AX4 plan-2 HAG 0.020
AX4 plan-2 SAK 0.020
AX4 plan-3 NAC 0.020
AX4 plan-3 C2 0.020
AX4 plan-3 HNAC 0.020
AX4 plan-3 HNAA 0.020
AX4 plan-4 NAB 0.020
AX4 plan-4 C6 0.020
AX4 plan-4 HNAB 0.020
AX4 plan-4 HNAD 0.020
# ------------------------------------------------------
|
