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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
3IB 3IB '3-INDOLEBUTYRIC ACID ' non-polymer 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3IB
#
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
3IB O2 O OC -0.500 0.000 0.000 0.000
3IB C13 C C 0.000 -0.106 -1.246 -0.030
3IB O1 O OC -0.500 0.830 -1.964 0.388
3IB C12 C CH2 0.000 -1.360 -1.881 -0.571
3IB H121 H H 0.000 -1.822 -2.492 0.208
3IB H122 H H 0.000 -1.108 -2.512 -1.425
3IB C11 C CH2 0.000 -2.337 -0.789 -1.012
3IB H111 H H 0.000 -1.873 -0.178 -1.789
3IB H112 H H 0.000 -2.587 -0.158 -0.156
3IB C10 C CH2 0.000 -3.610 -1.435 -1.561
3IB H101 H H 0.000 -4.073 -2.045 -0.782
3IB H102 H H 0.000 -3.359 -2.067 -2.415
3IB C3 C CR5 0.000 -4.571 -0.359 -1.995
3IB C2 C CR15 0.000 -4.649 0.198 -3.214
3IB H2 H H 0.000 -4.018 -0.058 -4.056
3IB C9 C CR56 0.000 -5.603 0.272 -1.170
3IB C4 C CR16 0.000 -6.005 0.129 0.159
3IB H4 H H 0.000 -5.507 -0.587 0.802
3IB C8 C CR56 0.000 -6.244 1.211 -1.999
3IB N1 N NR15 0.000 -5.642 1.138 -3.235
3IB HN1 H H 0.000 -5.904 1.712 -4.062
3IB C7 C CR16 0.000 -7.282 1.979 -1.483
3IB H7 H H 0.000 -7.787 2.702 -2.112
3IB C6 C CR16 0.000 -7.667 1.817 -0.171
3IB H6 H H 0.000 -8.476 2.416 0.229
3IB C5 C CR16 0.000 -7.027 0.894 0.645
3IB H5 H H 0.000 -7.341 0.779 1.675
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
3IB O2 n/a C13 START
3IB C13 O2 C12 .
3IB O1 C13 . .
3IB C12 C13 C11 .
3IB H121 C12 . .
3IB H122 C12 . .
3IB C11 C12 C10 .
3IB H111 C11 . .
3IB H112 C11 . .
3IB C10 C11 C3 .
3IB H101 C10 . .
3IB H102 C10 . .
3IB C3 C10 C9 .
3IB C2 C3 H2 .
3IB H2 C2 . .
3IB C9 C3 C8 .
3IB C4 C9 H4 .
3IB H4 C4 . .
3IB C8 C9 C7 .
3IB N1 C8 HN1 .
3IB HN1 N1 . .
3IB C7 C8 C6 .
3IB H7 C7 . .
3IB C6 C7 C5 .
3IB H6 C6 . .
3IB C5 C6 H5 .
3IB H5 C5 . END
3IB N1 C2 . ADD
3IB C4 C5 . 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
3IB N1 C2 single 1.350 0.020
3IB N1 C8 single 1.340 0.020
3IB HN1 N1 single 1.040 0.020
3IB C2 C3 double 1.387 0.020
3IB H2 C2 single 1.083 0.020
3IB C9 C3 single 1.490 0.020
3IB C3 C10 single 1.510 0.020
3IB C4 C5 double 1.390 0.020
3IB C4 C9 single 1.390 0.020
3IB H4 C4 single 1.083 0.020
3IB C5 C6 single 1.390 0.020
3IB H5 C5 single 1.083 0.020
3IB C6 C7 double 1.390 0.020
3IB H6 C6 single 1.083 0.020
3IB C7 C8 single 1.390 0.020
3IB H7 C7 single 1.083 0.020
3IB C8 C9 double 1.490 0.020
3IB C10 C11 single 1.524 0.020
3IB H101 C10 single 1.092 0.020
3IB H102 C10 single 1.092 0.020
3IB C11 C12 single 1.524 0.020
3IB H111 C11 single 1.092 0.020
3IB H112 C11 single 1.092 0.020
3IB C12 C13 single 1.510 0.020
3IB H121 C12 single 1.092 0.020
3IB H122 C12 single 1.092 0.020
3IB O1 C13 deloc 1.250 0.020
3IB C13 O2 deloc 1.250 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
3IB O2 C13 O1 123.000 3.000
3IB O2 C13 C12 118.500 3.000
3IB O1 C13 C12 118.500 3.000
3IB C13 C12 H121 109.470 3.000
3IB C13 C12 H122 109.470 3.000
3IB C13 C12 C11 109.470 3.000
3IB H121 C12 H122 107.900 3.000
3IB H121 C12 C11 109.470 3.000
3IB H122 C12 C11 109.470 3.000
3IB C12 C11 H111 109.470 3.000
3IB C12 C11 H112 109.470 3.000
3IB C12 C11 C10 111.000 3.000
3IB H111 C11 H112 107.900 3.000
3IB H111 C11 C10 109.470 3.000
3IB H112 C11 C10 109.470 3.000
3IB C11 C10 H101 109.470 3.000
3IB C11 C10 H102 109.470 3.000
3IB C11 C10 C3 109.470 3.000
3IB H101 C10 H102 107.900 3.000
3IB H101 C10 C3 109.470 3.000
3IB H102 C10 C3 109.470 3.000
3IB C10 C3 C2 126.000 3.000
3IB C10 C3 C9 126.000 3.000
3IB C2 C3 C9 108.000 3.000
3IB C3 C2 H2 126.000 3.000
3IB C3 C2 N1 108.000 3.000
3IB H2 C2 N1 126.000 3.000
3IB C3 C9 C4 126.000 3.000
3IB C3 C9 C8 108.000 3.000
3IB C4 C9 C8 120.000 3.000
3IB C9 C4 H4 120.000 3.000
3IB C9 C4 C5 120.000 3.000
3IB H4 C4 C5 120.000 3.000
3IB C9 C8 N1 108.000 3.000
3IB C9 C8 C7 120.000 3.000
3IB N1 C8 C7 132.000 3.000
3IB C8 N1 HN1 126.000 3.000
3IB C8 N1 C2 108.000 3.000
3IB HN1 N1 C2 126.000 3.000
3IB C8 C7 H7 120.000 3.000
3IB C8 C7 C6 120.000 3.000
3IB H7 C7 C6 120.000 3.000
3IB C7 C6 H6 120.000 3.000
3IB C7 C6 C5 120.000 3.000
3IB H6 C6 C5 120.000 3.000
3IB C6 C5 H5 120.000 3.000
3IB C6 C5 C4 120.000 3.000
3IB H5 C5 C4 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
3IB var_1 O2 C13 C12 C11 -0.028 20.000 3
3IB var_2 C13 C12 C11 C10 -179.996 20.000 3
3IB var_3 C12 C11 C10 C3 -179.963 20.000 3
3IB var_4 C11 C10 C3 C9 -90.352 20.000 2
3IB CONST_1 C10 C3 C2 N1 180.000 0.000 0
3IB CONST_2 C10 C3 C9 C8 180.000 0.000 0
3IB CONST_3 C3 C9 C4 C5 180.000 0.000 0
3IB CONST_4 C9 C4 C5 C6 0.000 0.000 0
3IB CONST_5 C3 C9 C8 C7 180.000 0.000 0
3IB CONST_6 C9 C8 N1 C2 0.000 0.000 0
3IB CONST_7 C8 N1 C2 C3 0.000 0.000 0
3IB CONST_8 C9 C8 C7 C6 0.000 0.000 0
3IB CONST_9 C8 C7 C6 C5 0.000 0.000 0
3IB CONST_10 C7 C6 C5 C4 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
3IB plan-1 N1 0.020
3IB plan-1 C2 0.020
3IB plan-1 C8 0.020
3IB plan-1 HN1 0.020
3IB plan-1 C3 0.020
3IB plan-1 H2 0.020
3IB plan-1 C9 0.020
3IB plan-1 C10 0.020
3IB plan-1 C4 0.020
3IB plan-1 C5 0.020
3IB plan-1 H4 0.020
3IB plan-1 C6 0.020
3IB plan-1 C7 0.020
3IB plan-1 H5 0.020
3IB plan-1 H6 0.020
3IB plan-1 H7 0.020
3IB plan-2 C13 0.020
3IB plan-2 C12 0.020
3IB plan-2 O1 0.020
3IB plan-2 O2 0.020
# ------------------------------------------------------
|
