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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
IAG IAG 'N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IAG
#
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
IAG O1 O O 0.000 0.000 0.000 0.000
IAG C10 C C 0.000 -0.689 0.956 0.283
IAG N2 N NH1 0.000 -0.167 1.981 0.985
IAG HN2 H H 0.000 -0.742 2.777 1.219
IAG C11 C CH2 0.000 1.235 1.940 1.407
IAG H111 H H 0.000 1.877 1.867 0.527
IAG H112 H H 0.000 1.396 1.071 2.047
IAG C12 C C 0.000 1.567 3.197 2.170
IAG O2 O OC -0.500 0.689 4.069 2.350
IAG O3 O OC -0.500 2.721 3.366 2.623
IAG C9 C CH2 0.000 -2.132 0.998 -0.150
IAG HC91 H H 0.000 -2.295 1.867 -0.790
IAG HC92 H H 0.000 -2.774 1.071 0.731
IAG C2 C CR5 0.000 -2.464 -0.258 -0.912
IAG C7 C CR56 0.000 -2.345 -0.457 -2.358
IAG C3 C CR16 0.000 -1.918 0.348 -3.417
IAG HC3 H H 0.000 -1.587 1.362 -3.229
IAG C4 C CR16 0.000 -1.920 -0.149 -4.690
IAG HC4 H H 0.000 -1.592 0.477 -5.511
IAG C5 C CR16 0.000 -2.337 -1.448 -4.939
IAG HC5 H H 0.000 -2.333 -1.827 -5.953
IAG C6 C CR16 0.000 -2.757 -2.262 -3.909
IAG HC6 H H 0.000 -3.081 -3.275 -4.114
IAG C8 C CR56 0.000 -2.763 -1.776 -2.606
IAG N1 N NR15 0.000 -3.116 -2.324 -1.393
IAG HN1 H H 0.000 -3.471 -3.292 -1.255
IAG C1 C CR15 0.000 -2.931 -1.406 -0.397
IAG HC1 H H 0.000 -3.133 -1.579 0.653
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
IAG O1 n/a C10 START
IAG C10 O1 C9 .
IAG N2 C10 C11 .
IAG HN2 N2 . .
IAG C11 N2 C12 .
IAG H111 C11 . .
IAG H112 C11 . .
IAG C12 C11 O3 .
IAG O2 C12 . .
IAG O3 C12 . .
IAG C9 C10 C2 .
IAG HC91 C9 . .
IAG HC92 C9 . .
IAG C2 C9 C7 .
IAG C7 C2 C3 .
IAG C3 C7 C4 .
IAG HC3 C3 . .
IAG C4 C3 C5 .
IAG HC4 C4 . .
IAG C5 C4 C6 .
IAG HC5 C5 . .
IAG C6 C5 C8 .
IAG HC6 C6 . .
IAG C8 C6 N1 .
IAG N1 C8 C1 .
IAG HN1 N1 . .
IAG C1 N1 HC1 .
IAG HC1 C1 . END
IAG C2 C1 . ADD
IAG C7 C8 . 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
IAG O3 C12 deloc 1.250 0.020
IAG O2 C12 deloc 1.250 0.020
IAG C12 C11 single 1.510 0.020
IAG C11 N2 single 1.450 0.020
IAG H111 C11 single 1.092 0.020
IAG H112 C11 single 1.092 0.020
IAG N2 C10 single 1.330 0.020
IAG HN2 N2 single 1.010 0.020
IAG C10 O1 double 1.220 0.020
IAG C9 C10 single 1.510 0.020
IAG C2 C9 single 1.510 0.020
IAG HC91 C9 single 1.092 0.020
IAG HC92 C9 single 1.092 0.020
IAG C2 C1 double 1.387 0.020
IAG C7 C2 single 1.490 0.020
IAG C1 N1 single 1.350 0.020
IAG HC1 C1 single 1.083 0.020
IAG N1 C8 single 1.340 0.020
IAG HN1 N1 single 1.040 0.020
IAG C7 C8 double 1.490 0.020
IAG C3 C7 single 1.390 0.020
IAG C8 C6 single 1.390 0.020
IAG C6 C5 double 1.390 0.020
IAG HC6 C6 single 1.083 0.020
IAG C5 C4 single 1.390 0.020
IAG HC5 C5 single 1.083 0.020
IAG C4 C3 double 1.390 0.020
IAG HC4 C4 single 1.083 0.020
IAG HC3 C3 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
IAG O1 C10 N2 123.000 3.000
IAG O1 C10 C9 120.500 3.000
IAG N2 C10 C9 116.500 3.000
IAG C10 N2 HN2 120.000 3.000
IAG C10 N2 C11 121.500 3.000
IAG HN2 N2 C11 118.500 3.000
IAG N2 C11 H111 109.470 3.000
IAG N2 C11 H112 109.470 3.000
IAG N2 C11 C12 111.600 3.000
IAG H111 C11 H112 107.900 3.000
IAG H111 C11 C12 109.470 3.000
IAG H112 C11 C12 109.470 3.000
IAG C11 C12 O2 118.500 3.000
IAG C11 C12 O3 118.500 3.000
IAG O2 C12 O3 123.000 3.000
IAG C10 C9 HC91 109.470 3.000
IAG C10 C9 HC92 109.470 3.000
IAG C10 C9 C2 109.500 3.000
IAG HC91 C9 HC92 107.900 3.000
IAG HC91 C9 C2 109.470 3.000
IAG HC92 C9 C2 109.470 3.000
IAG C9 C2 C7 126.000 3.000
IAG C9 C2 C1 126.000 3.000
IAG C7 C2 C1 108.000 3.000
IAG C2 C7 C3 126.000 3.000
IAG C2 C7 C8 108.000 3.000
IAG C3 C7 C8 120.000 3.000
IAG C7 C3 HC3 120.000 3.000
IAG C7 C3 C4 120.000 3.000
IAG HC3 C3 C4 120.000 3.000
IAG C3 C4 HC4 120.000 3.000
IAG C3 C4 C5 120.000 3.000
IAG HC4 C4 C5 120.000 3.000
IAG C4 C5 HC5 120.000 3.000
IAG C4 C5 C6 120.000 3.000
IAG HC5 C5 C6 120.000 3.000
IAG C5 C6 HC6 120.000 3.000
IAG C5 C6 C8 120.000 3.000
IAG HC6 C6 C8 120.000 3.000
IAG C6 C8 N1 132.000 3.000
IAG C6 C8 C7 120.000 3.000
IAG N1 C8 C7 108.000 3.000
IAG C8 N1 HN1 126.000 3.000
IAG C8 N1 C1 108.000 3.000
IAG HN1 N1 C1 126.000 3.000
IAG N1 C1 HC1 126.000 3.000
IAG N1 C1 C2 108.000 3.000
IAG HC1 C1 C2 126.000 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
IAG CONST_1 O1 C10 N2 C11 0.000 0.000 0
IAG var_1 C10 N2 C11 C12 -179.973 20.000 3
IAG var_2 N2 C11 C12 O3 -179.958 20.000 3
IAG var_3 O1 C10 C9 C2 -0.011 20.000 3
IAG var_4 C10 C9 C2 C7 -90.284 20.000 2
IAG CONST_2 C9 C2 C1 N1 180.000 0.000 0
IAG CONST_3 C9 C2 C7 C3 0.000 0.000 0
IAG CONST_4 C2 C7 C8 C6 180.000 0.000 0
IAG CONST_5 C2 C7 C3 C4 180.000 0.000 0
IAG CONST_6 C7 C3 C4 C5 0.000 0.000 0
IAG CONST_7 C3 C4 C5 C6 0.000 0.000 0
IAG CONST_8 C4 C5 C6 C8 0.000 0.000 0
IAG CONST_9 C5 C6 C8 N1 180.000 0.000 0
IAG CONST_10 C6 C8 N1 C1 180.000 0.000 0
IAG CONST_11 C8 N1 C1 C2 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
IAG plan-1 C12 0.020
IAG plan-1 O3 0.020
IAG plan-1 O2 0.020
IAG plan-1 C11 0.020
IAG plan-2 N2 0.020
IAG plan-2 C11 0.020
IAG plan-2 C10 0.020
IAG plan-2 HN2 0.020
IAG plan-3 C10 0.020
IAG plan-3 N2 0.020
IAG plan-3 O1 0.020
IAG plan-3 C9 0.020
IAG plan-3 HN2 0.020
IAG plan-4 C2 0.020
IAG plan-4 C9 0.020
IAG plan-4 C1 0.020
IAG plan-4 C7 0.020
IAG plan-4 N1 0.020
IAG plan-4 HC1 0.020
IAG plan-4 C8 0.020
IAG plan-4 HN1 0.020
IAG plan-4 C3 0.020
IAG plan-4 C6 0.020
IAG plan-4 C5 0.020
IAG plan-4 C4 0.020
IAG plan-4 HC6 0.020
IAG plan-4 HC5 0.020
IAG plan-4 HC4 0.020
IAG plan-4 HC3 0.020
# ------------------------------------------------------
|
