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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
IAD IAD 'N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACI' non-polymer 33 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IAD
#
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
IAD O11 O O 0.000 0.000 0.000 0.000
IAD C11 C C 0.000 0.000 0.000 0.000
IAD N N NH1 0.000 0.000 0.000 0.000
IAD H H H 0.000 0.000 0.000 0.000
IAD CA C CH1 0.000 0.000 0.000 0.000
IAD HA H H 0.000 0.000 0.000 0.000
IAD C C C 0.000 0.000 0.000 0.000
IAD O1 O OC -0.500 0.000 0.000 0.000
IAD O O OC -0.500 0.000 0.000 0.000
IAD CB C CH2 0.000 0.000 0.000 0.000
IAD HB1 H H 0.000 0.000 0.000 0.000
IAD HB2 H H 0.000 0.000 0.000 0.000
IAD CG C C 0.000 0.000 0.000 0.000
IAD OD1 O OC -0.500 0.000 0.000 0.000
IAD OD2 O OC -0.500 0.000 0.000 0.000
IAD C10 C CH2 0.000 0.000 0.000 0.000
IAD H1 H H 0.000 0.000 0.000 0.000
IAD H2A H H 0.000 0.000 0.000 0.000
IAD C3 C CR5 0.000 0.000 0.000 0.000
IAD C9 C CR56 0.000 0.000 0.000 0.000
IAD C8 C CR56 0.000 0.000 0.000 0.000
IAD N1 N NR15 0.000 0.000 0.000 0.000
IAD HN1 H H 0.000 0.000 0.000 0.000
IAD C2 C CR15 0.000 0.000 0.000 0.000
IAD H2 H H 0.000 0.000 0.000 0.000
IAD C7 C CR16 0.000 0.000 0.000 0.000
IAD H7 H H 0.000 0.000 0.000 0.000
IAD C6 C CR16 0.000 0.000 0.000 0.000
IAD H6 H H 0.000 0.000 0.000 0.000
IAD C5 C CR16 0.000 0.000 0.000 0.000
IAD H5 H H 0.000 0.000 0.000 0.000
IAD C4 C CR16 0.000 0.000 0.000 0.000
IAD H4 H H 0.000 0.000 0.000 0.000
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
IAD O11 n/a C11 START
IAD C11 O11 C10 .
IAD N C11 CA .
IAD H N . .
IAD CA N CB .
IAD HA CA . .
IAD C CA O .
IAD O1 C . .
IAD O C . .
IAD CB CA CG .
IAD HB1 CB . .
IAD HB2 CB . .
IAD CG CB OD2 .
IAD OD1 CG . .
IAD OD2 CG . .
IAD C10 C11 C3 .
IAD H1 C10 . .
IAD H2A C10 . .
IAD C3 C10 C9 .
IAD C9 C3 C8 .
IAD C8 C9 C7 .
IAD N1 C8 C2 .
IAD HN1 N1 . .
IAD C2 N1 H2 .
IAD H2 C2 . .
IAD C7 C8 C6 .
IAD H7 C7 . .
IAD C6 C7 C5 .
IAD H6 C6 . .
IAD C5 C6 C4 .
IAD H5 C5 . .
IAD C4 C5 H4 .
IAD H4 C4 . END
IAD C3 C2 . ADD
IAD C9 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
IAD OD2 CG deloc 1.250 0.020
IAD OD1 CG deloc 1.250 0.020
IAD CG CB single 1.510 0.020
IAD CB CA single 1.524 0.020
IAD HB1 CB single 1.092 0.020
IAD HB2 CB single 1.092 0.020
IAD C CA single 1.500 0.020
IAD CA N single 1.450 0.020
IAD HA CA single 1.099 0.020
IAD O C deloc 1.250 0.020
IAD O1 C deloc 1.250 0.020
IAD N C11 single 1.330 0.020
IAD H N single 1.010 0.020
IAD C11 O11 double 1.220 0.020
IAD C10 C11 single 1.510 0.020
IAD C3 C10 single 1.510 0.020
IAD H1 C10 single 1.092 0.020
IAD H2A C10 single 1.092 0.020
IAD C3 C2 double 1.387 0.020
IAD C9 C3 single 1.490 0.020
IAD C2 N1 single 1.350 0.020
IAD H2 C2 single 1.083 0.020
IAD N1 C8 single 1.340 0.020
IAD HN1 N1 single 1.040 0.020
IAD C9 C4 double 1.390 0.020
IAD C8 C9 single 1.490 0.020
IAD C4 C5 single 1.390 0.020
IAD H4 C4 single 1.083 0.020
IAD C7 C8 double 1.390 0.020
IAD C6 C7 single 1.390 0.020
IAD H7 C7 single 1.083 0.020
IAD C5 C6 double 1.390 0.020
IAD H6 C6 single 1.083 0.020
IAD H5 C5 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
IAD O11 C11 N 123.000 3.000
IAD O11 C11 C10 120.500 3.000
IAD N C11 C10 116.500 3.000
IAD C11 N H 120.000 3.000
IAD C11 N CA 121.500 3.000
IAD H N CA 118.500 3.000
IAD N CA HA 108.550 3.000
IAD N CA C 111.600 3.000
IAD N CA CB 110.000 3.000
IAD HA CA C 108.810 3.000
IAD HA CA CB 108.340 3.000
IAD C CA CB 109.470 3.000
IAD CA C O1 118.500 3.000
IAD CA C O 118.500 3.000
IAD O1 C O 123.000 3.000
IAD CA CB HB1 109.470 3.000
IAD CA CB HB2 109.470 3.000
IAD CA CB CG 109.470 3.000
IAD HB1 CB HB2 107.900 3.000
IAD HB1 CB CG 109.470 3.000
IAD HB2 CB CG 109.470 3.000
IAD CB CG OD1 118.500 3.000
IAD CB CG OD2 118.500 3.000
IAD OD1 CG OD2 123.000 3.000
IAD C11 C10 H1 109.470 3.000
IAD C11 C10 H2A 109.470 3.000
IAD C11 C10 C3 109.500 3.000
IAD H1 C10 H2A 107.900 3.000
IAD H1 C10 C3 109.470 3.000
IAD H2A C10 C3 109.470 3.000
IAD C10 C3 C9 126.000 3.000
IAD C10 C3 C2 126.000 3.000
IAD C9 C3 C2 108.000 3.000
IAD C3 C9 C8 108.000 3.000
IAD C3 C9 C4 126.000 3.000
IAD C8 C9 C4 120.000 3.000
IAD C9 C8 N1 108.000 3.000
IAD C9 C8 C7 120.000 3.000
IAD N1 C8 C7 132.000 3.000
IAD C8 N1 HN1 126.000 3.000
IAD C8 N1 C2 108.000 3.000
IAD HN1 N1 C2 126.000 3.000
IAD N1 C2 H2 126.000 3.000
IAD N1 C2 C3 108.000 3.000
IAD H2 C2 C3 126.000 3.000
IAD C8 C7 H7 120.000 3.000
IAD C8 C7 C6 120.000 3.000
IAD H7 C7 C6 120.000 3.000
IAD C7 C6 H6 120.000 3.000
IAD C7 C6 C5 120.000 3.000
IAD H6 C6 C5 120.000 3.000
IAD C6 C5 H5 120.000 3.000
IAD C6 C5 C4 120.000 3.000
IAD H5 C5 C4 120.000 3.000
IAD C5 C4 H4 120.000 3.000
IAD C5 C4 C9 120.000 3.000
IAD H4 C4 C9 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
IAD CONST_1 O11 C11 N CA 0.000 0.000 0
IAD var_1 C11 N CA CB 0.000 20.000 3
IAD var_2 N CA C O 0.000 20.000 3
IAD var_3 N CA CB CG 0.000 20.000 3
IAD var_4 CA CB CG OD2 0.000 20.000 3
IAD var_5 O11 C11 C10 C3 0.000 20.000 3
IAD var_6 C11 C10 C3 C9 0.000 20.000 2
IAD CONST_2 C10 C3 C2 N1 0.000 0.000 0
IAD CONST_3 C10 C3 C9 C8 0.000 0.000 0
IAD CONST_4 C3 C9 C4 C5 0.000 0.000 0
IAD CONST_5 C3 C9 C8 C7 0.000 0.000 0
IAD CONST_6 C9 C8 N1 C2 0.000 0.000 0
IAD CONST_7 C8 N1 C2 C3 0.000 0.000 0
IAD CONST_8 C9 C8 C7 C6 0.000 0.000 0
IAD CONST_9 C8 C7 C6 C5 0.000 0.000 0
IAD CONST_10 C7 C6 C5 C4 0.000 0.000 0
IAD CONST_11 C6 C5 C4 C9 0.000 0.000 0
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
IAD chir_01 CA CB C N positiv
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
IAD plan-1 CG 0.020
IAD plan-1 OD2 0.020
IAD plan-1 OD1 0.020
IAD plan-1 CB 0.020
IAD plan-2 C 0.020
IAD plan-2 CA 0.020
IAD plan-2 O 0.020
IAD plan-2 O1 0.020
IAD plan-3 N 0.020
IAD plan-3 CA 0.020
IAD plan-3 C11 0.020
IAD plan-3 H 0.020
IAD plan-4 C11 0.020
IAD plan-4 N 0.020
IAD plan-4 O11 0.020
IAD plan-4 C10 0.020
IAD plan-4 H 0.020
IAD plan-5 C3 0.020
IAD plan-5 C10 0.020
IAD plan-5 C2 0.020
IAD plan-5 C9 0.020
IAD plan-5 N1 0.020
IAD plan-5 H2 0.020
IAD plan-5 C8 0.020
IAD plan-5 HN1 0.020
IAD plan-5 C4 0.020
IAD plan-5 C7 0.020
IAD plan-5 C6 0.020
IAD plan-5 C5 0.020
IAD plan-5 H4 0.020
IAD plan-5 H7 0.020
IAD plan-5 H6 0.020
IAD plan-5 H5 0.020
# ------------------------------------------------------
|
