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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
DA4 DA4 '3-ethynylbenzenesulfonamide ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DA4
#
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
DA4 O4 O OS 0.000 0.000 0.000 0.000
DA4 S2 S ST 0.000 -1.261 0.618 0.215
DA4 O3 O OS 0.000 -1.624 1.865 -0.363
DA4 N1 N NH2 0.000 -1.420 0.799 1.854
DA4 HN1A H H 0.000 -0.811 1.430 2.372
DA4 HN1 H H 0.000 -2.129 0.281 2.371
DA4 C5 C CR6 0.000 -2.480 -0.543 -0.303
DA4 C10 C CR16 0.000 -2.177 -1.893 -0.336
DA4 H10 H H 0.000 -1.189 -2.231 -0.048
DA4 C9 C CR16 0.000 -3.130 -2.813 -0.737
DA4 H9 H H 0.000 -2.888 -3.868 -0.754
DA4 C8 C CR16 0.000 -4.387 -2.387 -1.115
DA4 H8 H H 0.000 -5.132 -3.107 -1.431
DA4 C7 C CR6 0.000 -4.697 -1.027 -1.087
DA4 C6 C CR16 0.000 -3.733 -0.105 -0.677
DA4 H6 H H 0.000 -3.969 0.952 -0.653
DA4 C11 C CSP 0.000 -6.000 -0.579 -1.478
DA4 C12 C CSP1 0.000 -7.069 -0.212 -1.797
DA4 H12 H H 0.000 -7.924 0.082 -2.053
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
DA4 O4 n/a S2 START
DA4 S2 O4 C5 .
DA4 O3 S2 . .
DA4 N1 S2 HN1 .
DA4 HN1A N1 . .
DA4 HN1 N1 . .
DA4 C5 S2 C10 .
DA4 C10 C5 C9 .
DA4 H10 C10 . .
DA4 C9 C10 C8 .
DA4 H9 C9 . .
DA4 C8 C9 C7 .
DA4 H8 C8 . .
DA4 C7 C8 C11 .
DA4 C6 C7 H6 .
DA4 H6 C6 . .
DA4 C11 C7 C12 .
DA4 C12 C11 H12 .
DA4 H12 C12 . END
DA4 C5 C6 . 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
DA4 N1 S2 single 1.600 0.020
DA4 O3 S2 double 1.436 0.020
DA4 S2 O4 double 1.436 0.020
DA4 C5 S2 single 1.595 0.020
DA4 C5 C6 double 1.390 0.020
DA4 C10 C5 single 1.390 0.020
DA4 C6 C7 single 1.390 0.020
DA4 C7 C8 double 1.390 0.020
DA4 C11 C7 single 1.285 0.020
DA4 C8 C9 single 1.390 0.020
DA4 C9 C10 double 1.390 0.020
DA4 C12 C11 triple 1.278 0.020
DA4 HN1 N1 single 1.010 0.020
DA4 HN1A N1 single 1.010 0.020
DA4 H6 C6 single 1.083 0.020
DA4 H8 C8 single 1.083 0.020
DA4 H9 C9 single 1.083 0.020
DA4 H10 C10 single 1.083 0.020
DA4 H12 C12 single 1.022 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
DA4 O4 S2 O3 109.500 3.000
DA4 O4 S2 N1 109.500 3.000
DA4 O4 S2 C5 109.500 3.000
DA4 O3 S2 N1 109.500 3.000
DA4 O3 S2 C5 109.500 3.000
DA4 N1 S2 C5 109.500 3.000
DA4 S2 N1 HN1A 120.000 3.000
DA4 S2 N1 HN1 120.000 3.000
DA4 HN1A N1 HN1 120.000 3.000
DA4 S2 C5 C10 120.000 3.000
DA4 S2 C5 C6 120.000 3.000
DA4 C10 C5 C6 120.000 3.000
DA4 C5 C10 H10 120.000 3.000
DA4 C5 C10 C9 120.000 3.000
DA4 H10 C10 C9 120.000 3.000
DA4 C10 C9 H9 120.000 3.000
DA4 C10 C9 C8 120.000 3.000
DA4 H9 C9 C8 120.000 3.000
DA4 C9 C8 H8 120.000 3.000
DA4 C9 C8 C7 120.000 3.000
DA4 H8 C8 C7 120.000 3.000
DA4 C8 C7 C6 120.000 3.000
DA4 C8 C7 C11 120.000 3.000
DA4 C6 C7 C11 120.000 3.000
DA4 C7 C6 H6 120.000 3.000
DA4 C7 C6 C5 120.000 3.000
DA4 H6 C6 C5 120.000 3.000
DA4 C7 C11 C12 180.000 3.000
DA4 C11 C12 H12 179.923 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
DA4 var_1 O4 S2 N1 HN1 -113.517 20.000 1
DA4 var_2 O4 S2 C5 C10 23.307 20.000 1
DA4 CONST_1 S2 C5 C6 C7 180.000 0.000 0
DA4 CONST_2 S2 C5 C10 C9 180.000 0.000 0
DA4 CONST_3 C5 C10 C9 C8 0.000 0.000 0
DA4 CONST_4 C10 C9 C8 C7 0.000 0.000 0
DA4 CONST_5 C9 C8 C7 C11 180.000 0.000 0
DA4 CONST_6 C8 C7 C6 C5 0.000 0.000 0
DA4 var_3 C8 C7 C11 C12 59.621 20.000 1
DA4 var_4 C7 C11 C12 H12 -99.084 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
DA4 chir_01 S2 N1 O3 O4 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
DA4 plan-1 N1 0.020
DA4 plan-1 S2 0.020
DA4 plan-1 HN1 0.020
DA4 plan-1 HN1A 0.020
DA4 plan-2 C5 0.020
DA4 plan-2 S2 0.020
DA4 plan-2 C6 0.020
DA4 plan-2 C10 0.020
DA4 plan-2 C7 0.020
DA4 plan-2 C8 0.020
DA4 plan-2 C9 0.020
DA4 plan-2 H6 0.020
DA4 plan-2 C11 0.020
DA4 plan-2 H8 0.020
DA4 plan-2 H9 0.020
DA4 plan-2 H10 0.020
# ------------------------------------------------------
|
