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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
2AB 2AB '4-(2-AMINOETHYL)BENZENESULFONIC ACID' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AB
#
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
2AB O11 O O 0.000 0.000 0.000 0.000
2AB S10 S S3 0.000 -0.358 0.068 1.372
2AB O12 O OH1 0.000 -0.054 -1.361 1.796
2AB H12 H H 0.000 0.851 -1.592 1.943
2AB C6 C CR6 0.000 -2.113 -0.021 1.236
2AB C5 C CR16 0.000 -2.907 0.263 2.331
2AB H5 H H 0.000 -2.451 0.538 3.273
2AB C4 C CR16 0.000 -4.282 0.194 2.223
2AB H4 H H 0.000 -4.904 0.415 3.082
2AB C7 C CR16 0.000 -2.695 -0.371 0.033
2AB H7 H H 0.000 -2.073 -0.588 -0.827
2AB C8 C CR16 0.000 -4.071 -0.444 -0.074
2AB H8 H H 0.000 -4.526 -0.727 -1.015
2AB C3 C CR6 0.000 -4.865 -0.155 1.020
2AB C2 C CH2 0.000 -6.366 -0.230 0.902
2AB H21 H H 0.000 -6.793 -0.509 1.867
2AB H22 H H 0.000 -6.635 -0.979 0.155
2AB C1 C CH2 0.000 -6.912 1.134 0.477
2AB H11 H H 0.000 -6.483 1.413 -0.488
2AB H12A H H 0.000 -6.641 1.883 1.224
2AB N9 N NH2 0.000 -8.375 1.061 0.362
2AB HN92 H H 0.000 -8.861 0.194 0.556
2AB HN91 H H 0.000 -8.908 1.879 0.088
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
2AB O11 n/a S10 START
2AB S10 O11 C6 .
2AB O12 S10 H12 .
2AB H12 O12 . .
2AB C6 S10 C7 .
2AB C5 C6 C4 .
2AB H5 C5 . .
2AB C4 C5 H4 .
2AB H4 C4 . .
2AB C7 C6 C8 .
2AB H7 C7 . .
2AB C8 C7 C3 .
2AB H8 C8 . .
2AB C3 C8 C2 .
2AB C2 C3 C1 .
2AB H21 C2 . .
2AB H22 C2 . .
2AB C1 C2 N9 .
2AB H11 C1 . .
2AB H12A C1 . .
2AB N9 C1 HN91 .
2AB HN92 N9 . .
2AB HN91 N9 . END
2AB C3 C4 . 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
2AB C1 C2 single 1.524 0.020
2AB N9 C1 single 1.450 0.020
2AB H11 C1 single 1.092 0.020
2AB H12A C1 single 1.092 0.020
2AB C2 C3 single 1.511 0.020
2AB H21 C2 single 1.092 0.020
2AB H22 C2 single 1.092 0.020
2AB C3 C4 double 1.390 0.020
2AB C3 C8 single 1.390 0.020
2AB C4 C5 single 1.390 0.020
2AB H4 C4 single 1.083 0.020
2AB C5 C6 double 1.390 0.020
2AB H5 C5 single 1.083 0.020
2AB C6 S10 single 1.640 0.020
2AB C7 C6 single 1.390 0.020
2AB HN91 N9 single 1.010 0.020
2AB HN92 N9 single 1.010 0.020
2AB O12 S10 single 1.679 0.020
2AB S10 O11 double 1.480 0.020
2AB H12 O12 single 0.967 0.020
2AB C8 C7 double 1.390 0.020
2AB H7 C7 single 1.083 0.020
2AB H8 C8 single 1.083 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
2AB O11 S10 O12 99.989 3.000
2AB O11 S10 C6 100.008 3.000
2AB O12 S10 C6 99.983 3.000
2AB S10 O12 H12 120.000 3.000
2AB S10 C6 C5 120.000 3.000
2AB S10 C6 C7 120.000 3.000
2AB C5 C6 C7 120.000 3.000
2AB C6 C5 H5 120.000 3.000
2AB C6 C5 C4 120.000 3.000
2AB H5 C5 C4 120.000 3.000
2AB C5 C4 H4 120.000 3.000
2AB C5 C4 C3 120.000 3.000
2AB H4 C4 C3 120.000 3.000
2AB C6 C7 H7 120.000 3.000
2AB C6 C7 C8 120.000 3.000
2AB H7 C7 C8 120.000 3.000
2AB C7 C8 H8 120.000 3.000
2AB C7 C8 C3 120.000 3.000
2AB H8 C8 C3 120.000 3.000
2AB C8 C3 C2 120.000 3.000
2AB C8 C3 C4 120.000 3.000
2AB C2 C3 C4 120.000 3.000
2AB C3 C2 H21 109.470 3.000
2AB C3 C2 H22 109.470 3.000
2AB C3 C2 C1 109.470 3.000
2AB H21 C2 H22 107.900 3.000
2AB H21 C2 C1 109.470 3.000
2AB H22 C2 C1 109.470 3.000
2AB C2 C1 H11 109.470 3.000
2AB C2 C1 H12A 109.470 3.000
2AB C2 C1 N9 109.470 3.000
2AB H11 C1 H12A 107.900 3.000
2AB H11 C1 N9 109.470 3.000
2AB H12A C1 N9 109.470 3.000
2AB C1 N9 HN92 120.000 3.000
2AB C1 N9 HN91 120.000 3.000
2AB HN92 N9 HN91 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
2AB var_1 O11 S10 O12 H12 77.842 20.000 1
2AB var_2 O11 S10 C6 C7 11.985 20.000 1
2AB CONST_1 S10 C6 C5 C4 180.000 0.000 0
2AB CONST_2 C6 C5 C4 C3 0.000 0.000 0
2AB CONST_3 S10 C6 C7 C8 180.000 0.000 0
2AB CONST_4 C6 C7 C8 C3 0.000 0.000 0
2AB CONST_5 C7 C8 C3 C2 180.000 0.000 0
2AB CONST_6 C8 C3 C4 C5 0.000 0.000 0
2AB var_3 C8 C3 C2 C1 -90.324 20.000 2
2AB var_4 C3 C2 C1 N9 -179.997 20.000 3
2AB var_5 C2 C1 N9 HN91 -179.993 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
2AB chir_01 S10 C6 O12 O11 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
2AB plan-1 C3 0.020
2AB plan-1 C2 0.020
2AB plan-1 C4 0.020
2AB plan-1 C8 0.020
2AB plan-1 C5 0.020
2AB plan-1 C6 0.020
2AB plan-1 C7 0.020
2AB plan-1 H4 0.020
2AB plan-1 H5 0.020
2AB plan-1 S10 0.020
2AB plan-1 H7 0.020
2AB plan-1 H8 0.020
2AB plan-2 N9 0.020
2AB plan-2 C1 0.020
2AB plan-2 HN91 0.020
2AB plan-2 HN92 0.020
# ------------------------------------------------------
|
