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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
II2 II2 '5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANY' non-polymer 41 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_II2
#
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
II2 O2 O O 0.000 0.000 0.000 0.000
II2 C20 C CR5 0.000 0.007 -1.210 0.108
II2 C1 C CR56 0.000 1.210 -2.056 0.218
II2 C2 C CR16 0.000 2.574 -1.801 0.231
II2 H2 H H 0.000 2.937 -0.784 0.150
II2 C3 C CR16 0.000 3.469 -2.848 0.348
II2 H3 H H 0.000 4.533 -2.649 0.358
II2 C4 C CR6 0.000 3.010 -4.156 0.454
II2 N1 N NH2 0.000 3.920 -5.202 0.573
II2 H12N H H 0.000 4.920 -5.020 0.585
II2 H11N H H 0.000 3.598 -6.163 0.650
II2 C5 C CR16 0.000 1.641 -4.426 0.442
II2 H5 H H 0.000 1.285 -5.446 0.525
II2 C6 C CR56 0.000 0.740 -3.383 0.324
II2 N2 N NR5 0.000 -1.081 -2.001 0.144
II2 C7 C CR5 0.000 -0.735 -3.294 0.276
II2 O1 O O 0.000 -1.504 -4.231 0.340
II2 C8 C CR6 0.000 -2.403 -1.537 0.058
II2 C19 C CR16 0.000 -3.459 -2.437 0.103
II2 H19 H H 0.000 -3.262 -3.498 0.199
II2 C18 C CR16 0.000 -4.759 -1.981 0.025
II2 H18 H H 0.000 -5.582 -2.683 0.070
II2 C11 C CR6 0.000 -5.011 -0.621 -0.111
II2 C10 C CR16 0.000 -3.953 0.279 -0.161
II2 H10 H H 0.000 -4.149 1.339 -0.267
II2 C9 C CR16 0.000 -2.654 -0.178 -0.076
II2 H9 H H 0.000 -1.830 0.524 -0.115
II2 S S S2 0.000 -6.670 -0.039 -0.217
II2 C12 C CR6 0.000 -6.477 1.712 -0.206
II2 C17 C CR16 0.000 -6.383 2.393 1.001
II2 H17 H H 0.000 -6.433 1.847 1.936
II2 C16 C CR16 0.000 -6.227 3.764 1.011
II2 H16 H H 0.000 -6.145 4.294 1.953
II2 C15 C CR6 0.000 -6.174 4.465 -0.187
II2 N3 N NH2 0.000 -6.021 5.857 -0.178
II2 H32N H H 0.000 -5.945 6.367 0.700
II2 H31N H H 0.000 -5.981 6.383 -1.049
II2 C14 C CR16 0.000 -6.274 3.786 -1.394
II2 H14 H H 0.000 -6.234 4.332 -2.328
II2 C13 C CR16 0.000 -6.425 2.413 -1.404
II2 H13 H H 0.000 -6.502 1.884 -2.345
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
II2 O2 n/a C20 START
II2 C20 O2 N2 .
II2 C1 C20 C6 .
II2 C2 C1 C3 .
II2 H2 C2 . .
II2 C3 C2 C4 .
II2 H3 C3 . .
II2 C4 C3 C5 .
II2 N1 C4 H11N .
II2 H12N N1 . .
II2 H11N N1 . .
II2 C5 C4 H5 .
II2 H5 C5 . .
II2 C6 C1 . .
II2 N2 C20 C8 .
II2 C7 N2 O1 .
II2 O1 C7 . .
II2 C8 N2 C19 .
II2 C19 C8 C18 .
II2 H19 C19 . .
II2 C18 C19 C11 .
II2 H18 C18 . .
II2 C11 C18 S .
II2 C10 C11 C9 .
II2 H10 C10 . .
II2 C9 C10 H9 .
II2 H9 C9 . .
II2 S C11 C12 .
II2 C12 S C17 .
II2 C17 C12 C16 .
II2 H17 C17 . .
II2 C16 C17 C15 .
II2 H16 C16 . .
II2 C15 C16 C14 .
II2 N3 C15 H31N .
II2 H32N N3 . .
II2 H31N N3 . .
II2 C14 C15 C13 .
II2 H14 C14 . .
II2 C13 C14 H13 .
II2 H13 C13 . END
II2 C7 C6 . ADD
II2 C6 C5 . ADD
II2 C8 C9 . ADD
II2 C12 C13 . 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
II2 O1 C7 double 1.285 0.020
II2 C7 C6 single 1.490 0.020
II2 C7 N2 single 1.337 0.020
II2 C6 C5 single 1.390 0.020
II2 C6 C1 double 1.490 0.020
II2 C5 C4 double 1.390 0.020
II2 N1 C4 single 1.355 0.020
II2 C4 C3 single 1.390 0.020
II2 C3 C2 double 1.390 0.020
II2 C2 C1 single 1.390 0.020
II2 C1 C20 single 1.490 0.020
II2 N2 C20 single 1.337 0.020
II2 C8 N2 single 1.337 0.020
II2 C20 O2 double 1.285 0.020
II2 C8 C9 single 1.390 0.020
II2 C19 C8 double 1.390 0.020
II2 C9 C10 double 1.390 0.020
II2 C10 C11 single 1.390 0.020
II2 C11 C18 double 1.390 0.020
II2 S C11 single 1.695 0.020
II2 C18 C19 single 1.390 0.020
II2 C12 S single 1.695 0.020
II2 C12 C13 single 1.390 0.020
II2 C17 C12 double 1.390 0.020
II2 C13 C14 double 1.390 0.020
II2 C14 C15 single 1.390 0.020
II2 N3 C15 single 1.355 0.020
II2 C15 C16 double 1.390 0.020
II2 C16 C17 single 1.390 0.020
II2 H5 C5 single 1.083 0.020
II2 H11N N1 single 1.010 0.020
II2 H12N N1 single 1.010 0.020
II2 H3 C3 single 1.083 0.020
II2 H2 C2 single 1.083 0.020
II2 H9 C9 single 1.083 0.020
II2 H19 C19 single 1.083 0.020
II2 H10 C10 single 1.083 0.020
II2 H18 C18 single 1.083 0.020
II2 H13 C13 single 1.083 0.020
II2 H17 C17 single 1.083 0.020
II2 H14 C14 single 1.083 0.020
II2 H31N N3 single 1.010 0.020
II2 H32N N3 single 1.010 0.020
II2 H16 C16 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
II2 O2 C20 C1 108.000 3.000
II2 O2 C20 N2 108.000 3.000
II2 C1 C20 N2 108.000 3.000
II2 C20 C1 C2 126.000 3.000
II2 C20 C1 C6 108.000 3.000
II2 C2 C1 C6 120.000 3.000
II2 C1 C2 H2 120.000 3.000
II2 C1 C2 C3 120.000 3.000
II2 H2 C2 C3 120.000 3.000
II2 C2 C3 H3 120.000 3.000
II2 C2 C3 C4 120.000 3.000
II2 H3 C3 C4 120.000 3.000
II2 C3 C4 N1 120.000 3.000
II2 C3 C4 C5 120.000 3.000
II2 N1 C4 C5 120.000 3.000
II2 C4 N1 H12N 120.000 3.000
II2 C4 N1 H11N 120.000 3.000
II2 H12N N1 H11N 120.000 3.000
II2 C4 C5 H5 120.000 3.000
II2 C4 C5 C6 120.000 3.000
II2 H5 C5 C6 120.000 3.000
II2 C1 C6 C7 108.000 3.000
II2 C1 C6 C5 120.000 3.000
II2 C7 C6 C5 126.000 3.000
II2 C20 N2 C7 108.000 3.000
II2 C20 N2 C8 108.000 3.000
II2 C7 N2 C8 108.000 3.000
II2 N2 C7 O1 108.000 3.000
II2 N2 C7 C6 108.000 3.000
II2 O1 C7 C6 108.000 3.000
II2 N2 C8 C19 132.000 3.000
II2 N2 C8 C9 132.000 3.000
II2 C19 C8 C9 120.000 3.000
II2 C8 C19 H19 120.000 3.000
II2 C8 C19 C18 120.000 3.000
II2 H19 C19 C18 120.000 3.000
II2 C19 C18 H18 120.000 3.000
II2 C19 C18 C11 120.000 3.000
II2 H18 C18 C11 120.000 3.000
II2 C18 C11 C10 120.000 3.000
II2 C18 C11 S 120.000 3.000
II2 C10 C11 S 120.000 3.000
II2 C11 C10 H10 120.000 3.000
II2 C11 C10 C9 120.000 3.000
II2 H10 C10 C9 120.000 3.000
II2 C10 C9 H9 120.000 3.000
II2 C10 C9 C8 120.000 3.000
II2 H9 C9 C8 120.000 3.000
II2 C11 S C12 103.016 3.000
II2 S C12 C17 120.000 3.000
II2 S C12 C13 120.000 3.000
II2 C17 C12 C13 120.000 3.000
II2 C12 C17 H17 120.000 3.000
II2 C12 C17 C16 120.000 3.000
II2 H17 C17 C16 120.000 3.000
II2 C17 C16 H16 120.000 3.000
II2 C17 C16 C15 120.000 3.000
II2 H16 C16 C15 120.000 3.000
II2 C16 C15 N3 120.000 3.000
II2 C16 C15 C14 120.000 3.000
II2 N3 C15 C14 120.000 3.000
II2 C15 N3 H32N 120.000 3.000
II2 C15 N3 H31N 120.000 3.000
II2 H32N N3 H31N 120.000 3.000
II2 C15 C14 H14 120.000 3.000
II2 C15 C14 C13 120.000 3.000
II2 H14 C14 C13 120.000 3.000
II2 C14 C13 H13 120.000 3.000
II2 C14 C13 C12 120.000 3.000
II2 H13 C13 C12 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
II2 CONST_1 O2 C20 C1 C6 180.000 0.000 0
II2 CONST_2 C20 C1 C2 C3 180.000 0.000 0
II2 CONST_3 C1 C2 C3 C4 0.000 0.000 0
II2 CONST_4 C2 C3 C4 C5 0.000 0.000 0
II2 CONST_5 C3 C4 N1 H11N -179.919 0.000 0
II2 CONST_6 C3 C4 C5 C6 0.000 0.000 0
II2 CONST_7 C20 C1 C6 C7 0.000 0.000 0
II2 CONST_8 C1 C6 C5 C4 0.000 0.000 0
II2 CONST_9 O2 C20 N2 C8 0.000 0.000 0
II2 CONST_10 C20 N2 C7 O1 180.000 0.000 0
II2 CONST_11 N2 C7 C6 C1 0.000 0.000 0
II2 var_1 C20 N2 C8 C19 179.858 20.000 1
II2 CONST_12 N2 C8 C9 C10 180.000 0.000 0
II2 CONST_13 N2 C8 C19 C18 180.000 0.000 0
II2 CONST_14 C8 C19 C18 C11 0.000 0.000 0
II2 CONST_15 C19 C18 C11 S 180.000 0.000 0
II2 CONST_16 C18 C11 C10 C9 0.000 0.000 0
II2 CONST_17 C11 C10 C9 C8 0.000 0.000 0
II2 var_2 C18 C11 S C12 174.335 20.000 1
II2 var_3 C11 S C12 C17 -85.450 20.000 1
II2 CONST_18 S C12 C13 C14 180.000 0.000 0
II2 CONST_19 S C12 C17 C16 180.000 0.000 0
II2 CONST_20 C12 C17 C16 C15 0.000 0.000 0
II2 CONST_21 C17 C16 C15 C14 0.000 0.000 0
II2 CONST_22 C16 C15 N3 H31N -179.949 0.000 0
II2 CONST_23 C16 C15 C14 C13 0.000 0.000 0
II2 CONST_24 C15 C14 C13 C12 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
II2 plan-1 C7 0.020
II2 plan-1 O1 0.020
II2 plan-1 C6 0.020
II2 plan-1 N2 0.020
II2 plan-1 C20 0.020
II2 plan-1 C5 0.020
II2 plan-1 C1 0.020
II2 plan-1 C4 0.020
II2 plan-1 C3 0.020
II2 plan-1 C2 0.020
II2 plan-1 H5 0.020
II2 plan-1 N1 0.020
II2 plan-1 H3 0.020
II2 plan-1 H2 0.020
II2 plan-1 C8 0.020
II2 plan-1 O2 0.020
II2 plan-1 H12N 0.020
II2 plan-1 H11N 0.020
II2 plan-2 N1 0.020
II2 plan-2 C4 0.020
II2 plan-2 H11N 0.020
II2 plan-2 H12N 0.020
II2 plan-3 C8 0.020
II2 plan-3 N2 0.020
II2 plan-3 C9 0.020
II2 plan-3 C19 0.020
II2 plan-3 C10 0.020
II2 plan-3 C11 0.020
II2 plan-3 C18 0.020
II2 plan-3 H9 0.020
II2 plan-3 H10 0.020
II2 plan-3 S 0.020
II2 plan-3 H18 0.020
II2 plan-3 H19 0.020
II2 plan-4 C12 0.020
II2 plan-4 S 0.020
II2 plan-4 C13 0.020
II2 plan-4 C17 0.020
II2 plan-4 C14 0.020
II2 plan-4 C15 0.020
II2 plan-4 C16 0.020
II2 plan-4 H13 0.020
II2 plan-4 H14 0.020
II2 plan-4 N3 0.020
II2 plan-4 H16 0.020
II2 plan-4 H17 0.020
II2 plan-4 H32N 0.020
II2 plan-4 H31N 0.020
II2 plan-5 N3 0.020
II2 plan-5 C15 0.020
II2 plan-5 H31N 0.020
II2 plan-5 H32N 0.020
# ------------------------------------------------------
|
