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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
3AC 3AC '(2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3AC
#
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
3AC N29 N NS 0.000 0.000 0.000 0.000
3AC C29 C CSP 0.000 -1.069 0.236 -0.307
3AC C28 C C1 0.000 -2.415 0.534 -0.694
3AC H28 H H 0.000 -3.196 -0.189 -0.529
3AC C27 C C1 0.000 -2.704 1.722 -1.263
3AC H27 H H 0.000 -1.923 2.445 -1.428
3AC C25 C CR6 0.000 -4.088 2.028 -1.661
3AC C24 C CR16 0.000 -5.105 1.092 -1.448
3AC H24 H H 0.000 -4.876 0.138 -0.989
3AC C23 C CR16 0.000 -6.400 1.384 -1.822
3AC H23 H H 0.000 -7.186 0.657 -1.657
3AC C22 C CR16 0.000 -6.698 2.601 -2.406
3AC H22 H H 0.000 -7.717 2.824 -2.697
3AC C26 C CR16 0.000 -4.392 3.256 -2.257
3AC H26 H H 0.000 -3.609 3.983 -2.433
3AC C21 C CR6 0.000 -5.697 3.539 -2.622
3AC O11 O O2 0.000 -5.996 4.734 -3.197
3AC C11 C CR6 0.000 -7.342 4.769 -3.347
3AC C16 C CR6 0.000 -7.959 4.104 -4.425
3AC C61 C CH2 0.000 -7.124 3.339 -5.420
3AC H611 H H 0.000 -7.732 2.558 -5.881
3AC H612 H H 0.000 -6.275 2.883 -4.908
3AC C62 C CH3 0.000 -6.616 4.297 -6.501
3AC H623 H H 0.000 -7.439 4.741 -7.000
3AC H622 H H 0.000 -6.025 5.056 -6.056
3AC H621 H H 0.000 -6.028 3.763 -7.203
3AC C15 C CR6 0.000 -9.302 4.147 -4.561
3AC C51 C CH3 0.000 -9.956 3.430 -5.713
3AC H513 H H 0.000 -10.843 3.939 -5.989
3AC H512 H H 0.000 -9.292 3.406 -6.538
3AC H511 H H 0.000 -10.193 2.439 -5.424
3AC N14 N NR16 0.000 -10.071 4.830 -3.673
3AC H14 H H 0.000 -11.104 4.847 -3.798
3AC C13 C CR6 0.000 -9.519 5.483 -2.634
3AC O13 O O 0.000 -10.230 6.090 -1.848
3AC C12 C CR6 0.000 -8.131 5.466 -2.450
3AC I12 I I 0.000 -7.262 6.478 -0.836
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
3AC N29 n/a C29 START
3AC C29 N29 C28 .
3AC C28 C29 C27 .
3AC H28 C28 . .
3AC C27 C28 C25 .
3AC H27 C27 . .
3AC C25 C27 C26 .
3AC C24 C25 C23 .
3AC H24 C24 . .
3AC C23 C24 C22 .
3AC H23 C23 . .
3AC C22 C23 H22 .
3AC H22 C22 . .
3AC C26 C25 C21 .
3AC H26 C26 . .
3AC C21 C26 O11 .
3AC O11 C21 C11 .
3AC C11 O11 C16 .
3AC C16 C11 C15 .
3AC C61 C16 C62 .
3AC H611 C61 . .
3AC H612 C61 . .
3AC C62 C61 H621 .
3AC H623 C62 . .
3AC H622 C62 . .
3AC H621 C62 . .
3AC C15 C16 N14 .
3AC C51 C15 H511 .
3AC H513 C51 . .
3AC H512 C51 . .
3AC H511 C51 . .
3AC N14 C15 C13 .
3AC H14 N14 . .
3AC C13 N14 C12 .
3AC O13 C13 . .
3AC C12 C13 I12 .
3AC I12 C12 . END
3AC C11 C12 . ADD
3AC C21 C22 . 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
3AC C11 O11 single 1.370 0.020
3AC O11 C21 single 1.370 0.020
3AC C11 C12 double 1.487 0.020
3AC C16 C11 single 1.487 0.020
3AC I12 C12 single 2.090 0.020
3AC C12 C13 single 1.487 0.020
3AC O13 C13 double 1.250 0.020
3AC C13 N14 single 1.337 0.020
3AC N14 C15 single 1.337 0.020
3AC H14 N14 single 1.040 0.020
3AC C51 C15 single 1.506 0.020
3AC C15 C16 double 1.487 0.020
3AC H511 C51 single 1.059 0.020
3AC H512 C51 single 1.059 0.020
3AC H513 C51 single 1.059 0.020
3AC C61 C16 single 1.511 0.020
3AC C62 C61 single 1.513 0.020
3AC H611 C61 single 1.092 0.020
3AC H612 C61 single 1.092 0.020
3AC H621 C62 single 1.059 0.020
3AC H622 C62 single 1.059 0.020
3AC H623 C62 single 1.059 0.020
3AC C21 C22 double 1.390 0.020
3AC C21 C26 single 1.390 0.020
3AC C22 C23 single 1.390 0.020
3AC H22 C22 single 1.083 0.020
3AC C23 C24 double 1.390 0.020
3AC H23 C23 single 1.083 0.020
3AC C24 C25 single 1.390 0.020
3AC H24 C24 single 1.083 0.020
3AC C26 C25 double 1.390 0.020
3AC C25 C27 single 1.480 0.020
3AC H26 C26 single 1.083 0.020
3AC C27 C28 double 1.330 0.020
3AC H27 C27 single 1.077 0.020
3AC C28 C29 single 1.255 0.020
3AC H28 C28 single 1.077 0.020
3AC C29 N29 triple 1.158 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
3AC N29 C29 C28 180.000 3.000
3AC C29 C28 H28 120.000 3.000
3AC C29 C28 C27 120.000 3.000
3AC H28 C28 C27 120.000 3.000
3AC C28 C27 H27 120.000 3.000
3AC C28 C27 C25 120.000 3.000
3AC H27 C27 C25 120.000 3.000
3AC C27 C25 C24 120.000 3.000
3AC C27 C25 C26 120.000 3.000
3AC C24 C25 C26 120.000 3.000
3AC C25 C24 H24 120.000 3.000
3AC C25 C24 C23 120.000 3.000
3AC H24 C24 C23 120.000 3.000
3AC C24 C23 H23 120.000 3.000
3AC C24 C23 C22 120.000 3.000
3AC H23 C23 C22 120.000 3.000
3AC C23 C22 H22 120.000 3.000
3AC C23 C22 C21 120.000 3.000
3AC H22 C22 C21 120.000 3.000
3AC C25 C26 H26 120.000 3.000
3AC C25 C26 C21 120.000 3.000
3AC H26 C26 C21 120.000 3.000
3AC C26 C21 O11 120.000 3.000
3AC C26 C21 C22 120.000 3.000
3AC O11 C21 C22 120.000 3.000
3AC C21 O11 C11 120.000 3.000
3AC O11 C11 C16 120.000 3.000
3AC O11 C11 C12 120.000 3.000
3AC C16 C11 C12 120.000 3.000
3AC C11 C16 C61 120.000 3.000
3AC C11 C16 C15 120.000 3.000
3AC C61 C16 C15 120.000 3.000
3AC C16 C61 H611 109.470 3.000
3AC C16 C61 H612 109.470 3.000
3AC C16 C61 C62 109.500 3.000
3AC H611 C61 H612 107.900 3.000
3AC H611 C61 C62 109.470 3.000
3AC H612 C61 C62 109.470 3.000
3AC C61 C62 H623 109.470 3.000
3AC C61 C62 H622 109.470 3.000
3AC C61 C62 H621 109.470 3.000
3AC H623 C62 H622 109.470 3.000
3AC H623 C62 H621 109.470 3.000
3AC H622 C62 H621 109.470 3.000
3AC C16 C15 C51 120.000 3.000
3AC C16 C15 N14 120.000 3.000
3AC C51 C15 N14 120.000 3.000
3AC C15 C51 H513 109.470 3.000
3AC C15 C51 H512 109.470 3.000
3AC C15 C51 H511 109.470 3.000
3AC H513 C51 H512 109.470 3.000
3AC H513 C51 H511 109.470 3.000
3AC H512 C51 H511 109.470 3.000
3AC C15 N14 H14 120.000 3.000
3AC C15 N14 C13 120.000 3.000
3AC H14 N14 C13 120.000 3.000
3AC N14 C13 O13 120.000 3.000
3AC N14 C13 C12 120.000 3.000
3AC O13 C13 C12 120.000 3.000
3AC C13 C12 I12 120.000 3.000
3AC C13 C12 C11 120.000 3.000
3AC I12 C12 C11 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
3AC var_1 N29 C29 C28 C27 18.245 20.000 1
3AC CONST_1 C29 C28 C27 C25 -179.987 0.000 0
3AC var_2 C28 C27 C25 C26 -179.741 20.000 1
3AC CONST_2 C27 C25 C24 C23 180.000 0.000 0
3AC CONST_3 C25 C24 C23 C22 0.000 0.000 0
3AC CONST_4 C24 C23 C22 C21 0.000 0.000 0
3AC CONST_5 C27 C25 C26 C21 180.000 0.000 0
3AC CONST_6 C25 C26 C21 O11 180.000 0.000 0
3AC CONST_7 C26 C21 C22 C23 0.000 0.000 0
3AC var_3 C26 C21 O11 C11 -175.439 20.000 1
3AC var_4 C21 O11 C11 C16 -80.146 20.000 1
3AC CONST_8 O11 C11 C12 C13 180.000 0.000 0
3AC CONST_9 O11 C11 C16 C15 180.000 0.000 0
3AC var_5 C11 C16 C61 C62 -85.248 20.000 2
3AC var_6 C16 C61 C62 H621 179.997 20.000 3
3AC CONST_10 C11 C16 C15 N14 0.000 0.000 0
3AC var_7 C16 C15 C51 H511 90.011 20.000 1
3AC CONST_11 C16 C15 N14 C13 0.000 0.000 0
3AC CONST_12 C15 N14 C13 C12 0.000 0.000 0
3AC CONST_13 N14 C13 C12 I12 180.000 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
3AC plan-1 C11 0.020
3AC plan-1 O11 0.020
3AC plan-1 C12 0.020
3AC plan-1 C16 0.020
3AC plan-1 C13 0.020
3AC plan-1 N14 0.020
3AC plan-1 C15 0.020
3AC plan-1 I12 0.020
3AC plan-1 O13 0.020
3AC plan-1 H14 0.020
3AC plan-1 C51 0.020
3AC plan-1 C61 0.020
3AC plan-2 C21 0.020
3AC plan-2 O11 0.020
3AC plan-2 C22 0.020
3AC plan-2 C26 0.020
3AC plan-2 C23 0.020
3AC plan-2 C24 0.020
3AC plan-2 C25 0.020
3AC plan-2 H22 0.020
3AC plan-2 H23 0.020
3AC plan-2 H24 0.020
3AC plan-2 C27 0.020
3AC plan-2 H26 0.020
3AC plan-2 H27 0.020
3AC plan-3 C27 0.020
3AC plan-3 C25 0.020
3AC plan-3 C28 0.020
3AC plan-3 H27 0.020
3AC plan-3 C29 0.020
3AC plan-3 H28 0.020
# ------------------------------------------------------
|
