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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
IMM IMM '1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL' non-polymer 40 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IMM
#
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
IMM I1 I I 0.000 0.000 0.000 0.000
IMM C14 C CR6 0.000 -1.949 0.682 0.355
IMM C13 C CR16 0.000 -2.170 2.021 0.631
IMM H13 H H 0.000 -1.336 2.711 0.664
IMM C12 C CR16 0.000 -3.450 2.477 0.866
IMM H12 H H 0.000 -3.623 3.525 1.081
IMM C15 C CR16 0.000 -3.009 -0.206 0.313
IMM H15 H H 0.000 -2.829 -1.251 0.092
IMM C16 C CR16 0.000 -4.293 0.235 0.551
IMM H16 H H 0.000 -5.121 -0.463 0.527
IMM C11 C CR6 0.000 -4.524 1.585 0.825
IMM C10 C C 0.000 -5.897 2.068 1.074
IMM O1 O O 0.000 -6.106 3.255 1.223
IMM N1 N NR5 0.000 -6.918 1.190 1.137
IMM C9 C CR56 0.000 -7.299 0.489 2.268
IMM C4 C CR56 0.000 -8.397 -0.310 1.908
IMM C3 C CR5 0.000 -8.650 -0.042 0.488
IMM C18 C CH2 0.000 -9.730 -0.660 -0.360
IMM H181 H H 0.000 -10.031 0.045 -1.137
IMM H182 H H 0.000 -10.592 -0.900 0.266
IMM C19 C C 0.000 -9.206 -1.921 -1.000
IMM O4 O OC -0.500 -9.945 -2.596 -1.750
IMM O3 O OC -0.500 -8.032 -2.292 -0.779
IMM C2 C CR5 0.000 -7.739 0.856 0.088
IMM C17 C CH3 0.000 -7.632 1.417 -1.307
IMM H173 H H 0.000 -8.592 1.436 -1.755
IMM H172 H H 0.000 -7.244 2.401 -1.263
IMM H171 H H 0.000 -6.986 0.807 -1.884
IMM C8 C CR16 0.000 -6.820 0.451 3.571
IMM H8 H H 0.000 -5.974 1.064 3.855
IMM C7 C CR16 0.000 -7.422 -0.367 4.502
IMM H7 H H 0.000 -7.045 -0.393 5.517
IMM C6 C CR6 0.000 -8.511 -1.160 4.149
IMM C5 C CR16 0.000 -8.996 -1.139 2.857
IMM H5 H H 0.000 -9.838 -1.763 2.581
IMM O2 O O2 0.000 -9.094 -1.962 5.079
IMM C20 C CH3 0.000 -8.374 -1.771 6.300
IMM H203 H H 0.000 -7.359 -2.038 6.157
IMM H202 H H 0.000 -8.434 -0.753 6.589
IMM H201 H H 0.000 -8.795 -2.378 7.058
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
IMM I1 n/a C14 START
IMM C14 I1 C15 .
IMM C13 C14 C12 .
IMM H13 C13 . .
IMM C12 C13 H12 .
IMM H12 C12 . .
IMM C15 C14 C16 .
IMM H15 C15 . .
IMM C16 C15 C11 .
IMM H16 C16 . .
IMM C11 C16 C10 .
IMM C10 C11 N1 .
IMM O1 C10 . .
IMM N1 C10 C9 .
IMM C9 N1 C8 .
IMM C4 C9 C3 .
IMM C3 C4 C2 .
IMM C18 C3 C19 .
IMM H181 C18 . .
IMM H182 C18 . .
IMM C19 C18 O3 .
IMM O4 C19 . .
IMM O3 C19 . .
IMM C2 C3 C17 .
IMM C17 C2 H171 .
IMM H173 C17 . .
IMM H172 C17 . .
IMM H171 C17 . .
IMM C8 C9 C7 .
IMM H8 C8 . .
IMM C7 C8 C6 .
IMM H7 C7 . .
IMM C6 C7 O2 .
IMM C5 C6 H5 .
IMM H5 C5 . .
IMM O2 C6 C20 .
IMM C20 O2 H201 .
IMM H203 C20 . .
IMM H202 C20 . .
IMM H201 C20 . END
IMM N1 C2 . ADD
IMM C4 C5 . ADD
IMM C11 C12 . 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
IMM N1 C2 single 1.337 0.020
IMM C9 N1 single 1.337 0.020
IMM N1 C10 single 1.365 0.020
IMM C2 C3 double 1.490 0.020
IMM C17 C2 single 1.506 0.020
IMM C3 C4 single 1.490 0.020
IMM C18 C3 single 1.510 0.020
IMM C4 C5 double 1.390 0.020
IMM C4 C9 single 1.490 0.020
IMM C5 C6 single 1.390 0.020
IMM H5 C5 single 1.083 0.020
IMM C6 C7 double 1.390 0.020
IMM O2 C6 single 1.370 0.020
IMM C7 C8 single 1.390 0.020
IMM H7 C7 single 1.083 0.020
IMM C8 C9 double 1.390 0.020
IMM H8 C8 single 1.083 0.020
IMM C10 C11 single 1.500 0.020
IMM O1 C10 double 1.220 0.020
IMM C11 C12 double 1.390 0.020
IMM C11 C16 single 1.390 0.020
IMM C12 C13 single 1.390 0.020
IMM H12 C12 single 1.083 0.020
IMM C13 C14 double 1.390 0.020
IMM H13 C13 single 1.083 0.020
IMM C15 C14 single 1.390 0.020
IMM C14 I1 single 2.090 0.020
IMM C16 C15 double 1.390 0.020
IMM H15 C15 single 1.083 0.020
IMM H16 C16 single 1.083 0.020
IMM H171 C17 single 1.059 0.020
IMM H172 C17 single 1.059 0.020
IMM H173 C17 single 1.059 0.020
IMM C19 C18 single 1.510 0.020
IMM H181 C18 single 1.092 0.020
IMM H182 C18 single 1.092 0.020
IMM O3 C19 deloc 1.250 0.020
IMM O4 C19 deloc 1.250 0.020
IMM C20 O2 single 1.426 0.020
IMM H201 C20 single 1.059 0.020
IMM H202 C20 single 1.059 0.020
IMM H203 C20 single 1.059 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
IMM I1 C14 C13 120.000 3.000
IMM I1 C14 C15 120.000 3.000
IMM C13 C14 C15 120.000 3.000
IMM C14 C13 H13 120.000 3.000
IMM C14 C13 C12 120.000 3.000
IMM H13 C13 C12 120.000 3.000
IMM C13 C12 H12 120.000 3.000
IMM C13 C12 C11 120.000 3.000
IMM H12 C12 C11 120.000 3.000
IMM C14 C15 H15 120.000 3.000
IMM C14 C15 C16 120.000 3.000
IMM H15 C15 C16 120.000 3.000
IMM C15 C16 H16 120.000 3.000
IMM C15 C16 C11 120.000 3.000
IMM H16 C16 C11 120.000 3.000
IMM C16 C11 C10 120.000 3.000
IMM C16 C11 C12 120.000 3.000
IMM C10 C11 C12 120.000 3.000
IMM C11 C10 O1 120.500 3.000
IMM C11 C10 N1 120.000 3.000
IMM O1 C10 N1 120.000 3.000
IMM C10 N1 C9 108.000 3.000
IMM C10 N1 C2 108.000 3.000
IMM C9 N1 C2 108.000 3.000
IMM N1 C9 C4 108.000 3.000
IMM N1 C9 C8 132.000 3.000
IMM C4 C9 C8 120.000 3.000
IMM C9 C4 C3 108.000 3.000
IMM C9 C4 C5 120.000 3.000
IMM C3 C4 C5 126.000 3.000
IMM C4 C3 C18 126.000 3.000
IMM C4 C3 C2 108.000 3.000
IMM C18 C3 C2 126.000 3.000
IMM C3 C18 H181 109.470 3.000
IMM C3 C18 H182 109.470 3.000
IMM C3 C18 C19 109.500 3.000
IMM H181 C18 H182 107.900 3.000
IMM H181 C18 C19 109.470 3.000
IMM H182 C18 C19 109.470 3.000
IMM C18 C19 O4 118.500 3.000
IMM C18 C19 O3 118.500 3.000
IMM O4 C19 O3 123.000 3.000
IMM C3 C2 C17 126.000 3.000
IMM C3 C2 N1 108.000 3.000
IMM C17 C2 N1 126.000 3.000
IMM C2 C17 H173 109.470 3.000
IMM C2 C17 H172 109.470 3.000
IMM C2 C17 H171 109.470 3.000
IMM H173 C17 H172 109.470 3.000
IMM H173 C17 H171 109.470 3.000
IMM H172 C17 H171 109.470 3.000
IMM C9 C8 H8 120.000 3.000
IMM C9 C8 C7 120.000 3.000
IMM H8 C8 C7 120.000 3.000
IMM C8 C7 H7 120.000 3.000
IMM C8 C7 C6 120.000 3.000
IMM H7 C7 C6 120.000 3.000
IMM C7 C6 C5 120.000 3.000
IMM C7 C6 O2 120.000 3.000
IMM C5 C6 O2 120.000 3.000
IMM C6 C5 H5 120.000 3.000
IMM C6 C5 C4 120.000 3.000
IMM H5 C5 C4 120.000 3.000
IMM C6 O2 C20 120.000 3.000
IMM O2 C20 H203 109.470 3.000
IMM O2 C20 H202 109.470 3.000
IMM O2 C20 H201 109.470 3.000
IMM H203 C20 H202 109.470 3.000
IMM H203 C20 H201 109.470 3.000
IMM H202 C20 H201 109.470 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
IMM CONST_1 I1 C14 C13 C12 180.000 0.000 0
IMM CONST_2 C14 C13 C12 C11 0.000 0.000 0
IMM CONST_3 I1 C14 C15 C16 180.000 0.000 0
IMM CONST_4 C14 C15 C16 C11 0.000 0.000 0
IMM CONST_5 C15 C16 C11 C10 180.000 0.000 0
IMM CONST_6 C16 C11 C12 C13 0.000 0.000 0
IMM var_1 C16 C11 C10 N1 4.936 20.000 1
IMM var_2 C11 C10 N1 C9 85.184 20.000 1
IMM CONST_7 C10 N1 C2 C3 180.000 0.000 0
IMM CONST_8 C10 N1 C9 C8 0.000 0.000 0
IMM CONST_9 N1 C9 C4 C3 0.000 0.000 0
IMM CONST_10 C9 C4 C5 C6 0.000 0.000 0
IMM CONST_11 C9 C4 C3 C2 0.000 0.000 0
IMM var_3 C4 C3 C18 C19 -90.026 20.000 2
IMM var_4 C3 C18 C19 O3 0.041 20.000 3
IMM CONST_12 C4 C3 C2 C17 180.000 0.000 0
IMM var_5 C3 C2 C17 H171 -90.024 20.000 1
IMM CONST_13 N1 C9 C8 C7 180.000 0.000 0
IMM CONST_14 C9 C8 C7 C6 0.000 0.000 0
IMM CONST_15 C8 C7 C6 O2 180.000 0.000 0
IMM CONST_16 C7 C6 C5 C4 0.000 0.000 0
IMM var_6 C7 C6 O2 C20 0.007 20.000 1
IMM var_7 C6 O2 C20 H201 179.956 20.000 1
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
IMM plan-1 N1 0.020
IMM plan-1 C2 0.020
IMM plan-1 C9 0.020
IMM plan-1 C10 0.020
IMM plan-1 C3 0.020
IMM plan-1 C17 0.020
IMM plan-1 C4 0.020
IMM plan-1 C18 0.020
IMM plan-1 C5 0.020
IMM plan-1 C6 0.020
IMM plan-1 C7 0.020
IMM plan-1 C8 0.020
IMM plan-1 H5 0.020
IMM plan-1 O2 0.020
IMM plan-1 H7 0.020
IMM plan-1 H8 0.020
IMM plan-2 C10 0.020
IMM plan-2 N1 0.020
IMM plan-2 C11 0.020
IMM plan-2 O1 0.020
IMM plan-3 C11 0.020
IMM plan-3 C10 0.020
IMM plan-3 C12 0.020
IMM plan-3 C16 0.020
IMM plan-3 C13 0.020
IMM plan-3 C14 0.020
IMM plan-3 C15 0.020
IMM plan-3 H12 0.020
IMM plan-3 H13 0.020
IMM plan-3 I1 0.020
IMM plan-3 H15 0.020
IMM plan-3 H16 0.020
IMM plan-4 C19 0.020
IMM plan-4 C18 0.020
IMM plan-4 O3 0.020
IMM plan-4 O4 0.020
# ------------------------------------------------------
|
